1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide

C27H40N6O2 — CID 22581292

IUPAC1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide
SMILESCC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCCN2CCCCCC2)CC1
InChIInChI=1S/C27H40N6O2/c1-21-25(29-22(2)34)27(33(30-21)24-11-6-5-7-12-24)32-19-13-23(14-20-32)26(35)28-15-10-18-31-16-8-3-4-9-17-31/h5-7,11-12,23H,3-4,8-10,13-20H2,1-2H3,(H,28,35)(H,29,34)
InChIKeyASQHBMPGXJYTBH-UHFFFAOYSA-N
MW480.66 g/mol
LogP3.74
Rot. Bonds8

About 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide

1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 22581292) has the molecular formula C27H40N6O2 and a molecular weight of 480.66 g/mol. Its IUPAC name is 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide
PubChem CID22581292
Molecular FormulaC27H40N6O2
Molecular Weight480.66 g/mol
Exact Mass480.32
IUPAC Name1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide
SMILESCC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCCN2CCCCCC2)CC1
InChIInChI=1S/C27H40N6O2/c1-21-25(29-22(2)34)27(33(30-21)24-11-6-5-7-12-24)32-19-13-23(14-20-32)26(35)28-15-10-18-31-16-8-3-4-9-17-31/h5-7,11-12,23H,3-4,8-10,13-20H2,1-2H3,(H,28,35)(H,29,34)
InChIKeyASQHBMPGXJYTBH-UHFFFAOYSA-N
XLogP3.74
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-prop-2-enylpiperidine-4-carboxamide
CID 46358533
1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 20920264
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-(1-phenylethyl)piperidine-4-carboxamide
CID 46358506
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[[(2S)-1,4-dioxan-2-yl]methyl]piperidine-4-carboxamide
CID 92876417
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46358544
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[(4-propoxyphenyl)methyl]piperidine-4-carboxamide
CID 46358567
1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 46358029
N-[2-(4-chlorophenyl)ethyl]-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358581
1-[4-acetamido-1-(4-chlorophenyl)-3-methylpyrazol-5-yl]-N-[2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
CID 46358720
1-[4-(2,5-dimethylpyrrol-1-yl)-3-methyl-1-phenylpyrazol-5-yl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 46358028
N-(3-piperidin-1-ylpropyl)-1-(6-pyrrolidin-1-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 50771839
1-[4-acetamido-1-(4-chlorophenyl)-3-methylpyrazol-5-yl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 46358715

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide (CID 22581292) is 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide is CC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)NCCCN2CCCCCC2)CC1.
What is the InChIKey of 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is ASQHBMPGXJYTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O2/c1-21-25(29-22(2)34)27(33(30-21)24-11-6-5-7-12-24)32-19-13-23(14-20-32)26(35)28-15-10-18-31-16-8-3-4-9-17-31/h5-7,11-12,23H,3-4,8-10,13-20H2,1-2H3,(H,28,35)(H,29,34).
What are the key properties of 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide?
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 480.66 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 22581292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).