N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C28H31N5O — CID 20915182

IUPACN-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1
InChIInChI=1S/C28H31N5O/c1-21-10-12-25(13-11-21)33-28(32-16-6-7-17-32)26(22(2)30-33)27(34)29-24-14-18-31(19-15-24)20-23-8-4-3-5-9-23/h3-13,16-17,24H,14-15,18-20H2,1-2H3,(H,29,34)
InChIKeyNUHJXVSCIYMNTJ-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.67
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 20915182) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID20915182
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCc1ccc(-n2nc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1
InChIInChI=1S/C28H31N5O/c1-21-10-12-25(13-11-21)33-28(32-16-6-7-17-32)26(22(2)30-33)27(34)29-24-14-18-31(19-15-24)20-23-8-4-3-5-9-23/h3-13,16-17,24H,14-15,18-20H2,1-2H3,(H,29,34)
InChIKeyNUHJXVSCIYMNTJ-UHFFFAOYSA-N
XLogP4.67
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide with MolForge

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Related Compounds

ethyl 4-[(3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 6623485
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915237
N-(1-benzylpiperidin-4-yl)-5-(furan-3-yl)-1-(4-methylphenyl)-1,2,4-triazole-3-carboxamide
CID 42692911
N-(1-benzylpiperidin-4-yl)-4-pyrrol-1-ylbenzamide
CID 25333072
N-(1-benzylpiperidin-4-yl)-3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 5036469
N-(1-benzylpiperidin-4-yl)-1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 4240293
N-cyclopentyl-3-methyl-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936611
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
3-methyl-N-[(4-methylphenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892672
N-benzyl-3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892655
N-(2-methoxyethyl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915137
N-(1-benzylpiperidin-4-yl)-1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95859471

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 20915182) is N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is Cc1ccc(-n2nc(C)c(C(=O)NC3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is NUHJXVSCIYMNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-21-10-12-25(13-11-21)33-28(32-16-6-7-17-32)26(22(2)30-33)27(34)29-24-14-18-31(19-15-24)20-23-8-4-3-5-9-23/h3-13,16-17,24H,14-15,18-20H2,1-2H3,(H,29,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20915182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).