N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide

C21H20ClN7O — CID 77147178

IUPACN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NC(C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cn1CCC#N
InChIInChI=1S/C21H20ClN7O/c1-14(25-21(30)20-13-28(8-3-7-23)15(2)26-20)12-29-9-6-19(27-29)16-4-5-17(11-24)18(22)10-16/h4-6,9-10,13-14H,3,8,12H2,1-2H3,(H,25,30)
InChIKeyOGINOSFRBWOGRK-UHFFFAOYSA-N
MW421.89 g/mol
LogP3.31
Rot. Bonds7

About N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide

N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide (PubChem CID 77147178) has the molecular formula C21H20ClN7O and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide
PubChem CID77147178
Molecular FormulaC21H20ClN7O
Molecular Weight421.89 g/mol
Exact Mass421.14
IUPAC NameN-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide
SMILESCc1nc(C(=O)NC(C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cn1CCC#N
InChIInChI=1S/C21H20ClN7O/c1-14(25-21(30)20-13-28(8-3-7-23)15(2)26-20)12-29-9-6-19(27-29)16-4-5-17(11-24)18(22)10-16/h4-6,9-10,13-14H,3,8,12H2,1-2H3,(H,25,30)
InChIKeyOGINOSFRBWOGRK-UHFFFAOYSA-N
XLogP3.31
TPSA112.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.89
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide?
The IUPAC name of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide (CID 77147178) is N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide?
The canonical SMILES for N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide is Cc1nc(C(=O)NC(C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)cn1CCC#N.
What is the InChIKey of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide?
The InChIKey is OGINOSFRBWOGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O/c1-14(25-21(30)20-13-28(8-3-7-23)15(2)26-20)12-29-9-6-19(27-29)16-4-5-17(11-24)18(22)10-16/h4-6,9-10,13-14H,3,8,12H2,1-2H3,(H,25,30).
What are the key properties of N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide?
N-[1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1-(2-cyanoethyl)-2-methylimidazole-4-carboxamide has a molecular weight of 421.89 g/mol, XLogP of 3.31, 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-(2-cyanoethyl)-2-methylimidazole-4-carboxamide is sourced from PubChem (CID 77147178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).