3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

C27H23ClN8O — CID 70656120

IUPAC3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cn(Cc3ccccc3)cn2)n[nH]1
InChIInChI=1S/C27H23ClN8O/c1-18(14-36-10-9-23(34-36)20-7-8-21(13-29)22(28)11-20)31-27(37)25-12-24(32-33-25)26-16-35(17-30-26)15-19-5-3-2-4-6-19/h2-12,16-18H,14-15H2,1H3,(H,31,37)(H,32,33)/t18-/m0/s1
InChIKeyFEGGYJSEQVEOML-SFHVURJKSA-N
MW510.99 g/mol
LogP4.53
Rot. Bonds8

About 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide

3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (PubChem CID 70656120) has the molecular formula C27H23ClN8O and a molecular weight of 510.99 g/mol. Its IUPAC name is 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
PubChem CID70656120
Molecular FormulaC27H23ClN8O
Molecular Weight510.99 g/mol
Exact Mass510.17
IUPAC Name3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cn(Cc3ccccc3)cn2)n[nH]1
InChIInChI=1S/C27H23ClN8O/c1-18(14-36-10-9-23(34-36)20-7-8-21(13-29)22(28)11-20)31-27(37)25-12-24(32-33-25)26-16-35(17-30-26)15-19-5-3-2-4-6-19/h2-12,16-18H,14-15H2,1H3,(H,31,37)(H,32,33)/t18-/m0/s1
InChIKeyFEGGYJSEQVEOML-SFHVURJKSA-N
XLogP4.53
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.99
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide (CID 70656120) is 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(-c2cn(Cc3ccccc3)cn2)n[nH]1.
What is the InChIKey of 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is FEGGYJSEQVEOML-SFHVURJKSA-N. The full InChI is InChI=1S/C27H23ClN8O/c1-18(14-36-10-9-23(34-36)20-7-8-21(13-29)22(28)11-20)31-27(37)25-12-24(32-33-25)26-16-35(17-30-26)15-19-5-3-2-4-6-19/h2-12,16-18H,14-15H2,1H3,(H,31,37)(H,32,33)/t18-/m0/s1.
What are the key properties of 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide?
3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 510.99 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylimidazol-4-yl)-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 70656120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).