N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide

C28H29N5O2 — CID 20892874

IUPACN-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1
InChIInChI=1S/C28H29N5O2/c1-21-11-13-22(14-12-21)18-29-26(34)23-8-7-17-32(20-23)28(35)25-19-30-33(24-9-3-2-4-10-24)27(25)31-15-5-6-16-31/h2-6,9-16,19,23H,7-8,17-18,20H2,1H3,(H,29,34)
InChIKeyFRDJMEZEKUFENJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.14
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide

N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide (PubChem CID 20892874) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
PubChem CID20892874
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1
InChIInChI=1S/C28H29N5O2/c1-21-11-13-22(14-12-21)18-29-26(34)23-8-7-17-32(20-23)28(35)25-19-30-33(24-9-3-2-4-10-24)27(25)31-15-5-6-16-31/h2-6,9-16,19,23H,7-8,17-18,20H2,1H3,(H,29,34)
InChIKeyFRDJMEZEKUFENJ-UHFFFAOYSA-N
XLogP4.14
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
CID 92668626
(3R)-N-(4-ethylphenyl)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide
CID 92668645
ethyl 1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 20914930
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-piperidin-1-ylmethanone
CID 20915110
1-(2-chlorobenzoyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50804467
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 20915404
3,4-dihydro-1H-isoquinolin-2-yl-[1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 20892854
N-cycloheptyl-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 20915402
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[(3R)-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidin-3-yl]methanone
CID 92668617
ethyl (3S)-1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 29227904
[1-(4-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 20915096
azepan-1-yl-[1-(3-methylphenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936773

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide (CID 20892874) is N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide is Cc1ccc(CNC(=O)C2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide?
The InChIKey is FRDJMEZEKUFENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-21-11-13-22(14-12-21)18-29-26(34)23-8-7-17-32(20-23)28(35)25-19-30-33(24-9-3-2-4-10-24)27(25)31-15-5-6-16-31/h2-6,9-16,19,23H,7-8,17-18,20H2,1H3,(H,29,34).
What are the key properties of N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-(1-phenyl-5-pyrrol-1-ylpyrazole-4-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 20892874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).