1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide

C26H31N5O2S — CID 46358606

IUPAC1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCCC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C26H31N5O2S/c1-4-23(32)28-24-18(2)29-31(21-10-6-5-7-11-21)26(24)30-15-13-19(14-16-30)25(33)27-20-9-8-12-22(17-20)34-3/h5-12,17,19H,4,13-16H2,1-3H3,(H,27,33)(H,28,32)
InChIKeySRRQDANOWLHKTO-UHFFFAOYSA-N
MW477.63 g/mol
LogP5.11
Rot. Bonds7

About 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide

1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide (PubChem CID 46358606) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
PubChem CID46358606
Molecular FormulaC26H31N5O2S
Molecular Weight477.63 g/mol
Exact Mass477.22
IUPAC Name1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
SMILESCCC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2cccc(SC)c2)CC1
InChIInChI=1S/C26H31N5O2S/c1-4-23(32)28-24-18(2)29-31(21-10-6-5-7-11-21)26(24)30-15-13-19(14-16-30)25(33)27-20-9-8-12-22(17-20)34-3/h5-12,17,19H,4,13-16H2,1-3H3,(H,27,33)(H,28,32)
InChIKeySRRQDANOWLHKTO-UHFFFAOYSA-N
XLogP5.11
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 46358544
1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 92876422
N-(2,4-dimethoxyphenyl)-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358585
N-[(3-chlorophenyl)methyl]-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358570
N-[2-(4-chlorophenyl)ethyl]-1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]piperidine-4-carboxamide
CID 46358581
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-prop-2-enylpiperidine-4-carboxamide
CID 46358533
1-[4-benzamido-3-methyl-1-(3-methylphenyl)pyrazol-5-yl]piperidine-4-carboxylic acid
CID 53213876
3-methyl-N-(3-methylsulfanylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20892691
1-[1-(4-chlorophenyl)-3-methyl-4-(propanoylamino)pyrazol-5-yl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 46358687
1-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816585
1-(4-acetamido-3-methyl-1-phenylpyrazol-5-yl)-N-[3-(azepan-1-yl)propyl]piperidine-4-carboxamide
CID 22581292

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide (CID 46358606) is 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide is CCC(=O)Nc1c(C)nn(-c2ccccc2)c1N1CCC(C(=O)Nc2cccc(SC)c2)CC1.
What is the InChIKey of 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
The InChIKey is SRRQDANOWLHKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-4-23(32)28-24-18(2)29-31(21-10-6-5-7-11-21)26(24)30-15-13-19(14-16-30)25(33)27-20-9-8-12-22(17-20)34-3/h5-12,17,19H,4,13-16H2,1-3H3,(H,27,33)(H,28,32).
What are the key properties of 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide?
1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide has a molecular weight of 477.63 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-1-phenyl-4-(propanoylamino)pyrazol-5-yl]-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46358606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).