N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide

C21H21ClN6O2 — CID 123657224

IUPACN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(C[C@@]2(C)CO2)cn1
InChIInChI=1S/C21H21ClN6O2/c1-14(25-20(29)19-10-27(13-24-19)11-21(2)12-30-21)9-28-6-5-18(26-28)15-3-4-16(8-23)17(22)7-15/h3-7,10,13-14H,9,11-12H2,1-2H3,(H,25,29)/t14?,21-/m0/s1
InChIKeyGYWIKXRLNOSGFJ-YNNZGITBSA-N
MW424.89 g/mol
LogP2.88
Rot. Bonds7

About N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide (PubChem CID 123657224) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide
PubChem CID123657224
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC NameN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide
SMILESCC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(C[C@@]2(C)CO2)cn1
InChIInChI=1S/C21H21ClN6O2/c1-14(25-20(29)19-10-27(13-24-19)11-21(2)12-30-21)9-28-6-5-18(26-28)15-3-4-16(8-23)17(22)7-15/h3-7,10,13-14H,9,11-12H2,1-2H3,(H,25,29)/t14?,21-/m0/s1
InChIKeyGYWIKXRLNOSGFJ-YNNZGITBSA-N
XLogP2.88
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-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 N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide?
The IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide (CID 123657224) is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide is CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cn(C[C@@]2(C)CO2)cn1.
What is the InChIKey of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide?
The InChIKey is GYWIKXRLNOSGFJ-YNNZGITBSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-14(25-20(29)19-10-27(13-24-19)11-21(2)12-30-21)9-28-6-5-18(26-28)15-3-4-16(8-23)17(22)7-15/h3-7,10,13-14H,9,11-12H2,1-2H3,(H,25,29)/t14?,21-/m0/s1.
What are the key properties of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide?
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide has a molecular weight of 424.89 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-[[(2S)-2-methyloxiran-2-yl]methyl]imidazole-4-carboxamide is sourced from PubChem (CID 123657224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).