CC1(CNN=C1C2=CC=C(C=C2)Cl)C(=O)OC
Name: methyl 3-(4-chlorophenyl)-4-methyl-1,5-dihydropyrazole-4-carboxylate
SMILES: CC1(CNN=C1C2=CC=C(C=C2)Cl)C(=O)OC

Molecular Processing

Molecular formula
C12H13ClN2O2
Molecular weight
252.7
Exact mass
252.0666
XLogP
1.83
TPSA
50.69
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
2
Heavy atoms
17
Rings
2
Aromatic rings
1
Saturated rings
0
Aliphatic rings
1
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
66.11

Supplementary Information

InChIKey: XBNDYMBHESIFAP-UHFFFAOYSA-N
Synonyme
SCHEMBL10539111XBNDYMBHESIFAP-UHFFFAOYSA-N3-(4-chlorophenyl)-4-carbomethoxy-4-methyl-4,5-dihydro-1H-pyrazole
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