N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide

C27H24N4O — CID 17393796

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C27H24N4O/c1-19-26(20(2)31(30-19)18-21-10-4-3-5-11-21)17-29-27(32)25-15-9-8-14-24(25)23-13-7-6-12-22(23)16-28/h3-15H,17-18H2,1-2H3,(H,29,32)
InChIKeyPGDAXJALHBCEHM-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.02
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide (PubChem CID 17393796) has the molecular formula C27H24N4O and a molecular weight of 420.52 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide
PubChem CID17393796
Molecular FormulaC27H24N4O
Molecular Weight420.52 g/mol
Exact Mass420.20
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1-c1ccccc1C#N
InChIInChI=1S/C27H24N4O/c1-19-26(20(2)31(30-19)18-21-10-4-3-5-11-21)17-29-27(32)25-15-9-8-14-24(25)23-13-7-6-12-22(23)16-28/h3-15H,17-18H2,1-2H3,(H,29,32)
InChIKeyPGDAXJALHBCEHM-UHFFFAOYSA-N
XLogP5.02
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[(2-cyanophenoxy)methyl]furan-2-carboxamide
CID 55826911
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
CID 17499102
1-benzyl-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34463265
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylphenyl)acetamide
CID 8944173
N-[2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylcarbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 35739105
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-6-phenylpyridine-3-carboxamide
CID 24532851
N-[3-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methylamino]-3-oxopropyl]-2-methylbenzamide
CID 8944660
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 43019372
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 31312075

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide (CID 17393796) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccccc1-c1ccccc1C#N.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide?
The InChIKey is PGDAXJALHBCEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O/c1-19-26(20(2)31(30-19)18-21-10-4-3-5-11-21)17-29-27(32)25-15-9-8-14-24(25)23-13-7-6-12-22(23)16-28/h3-15H,17-18H2,1-2H3,(H,29,32).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide has a molecular weight of 420.52 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(2-cyanophenyl)benzamide is sourced from PubChem (CID 17393796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).