(3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

C24H28N5O2+ — CID 8709741

IUPAC(3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)C[NH+]3CCC[C@H](C(N)=O)C3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17-9-11-18(12-10-17)21-14-22(29(27-21)20-7-3-2-4-8-20)26-23(30)16-28-13-5-6-19(15-28)24(25)31/h2-4,7-12,14,19H,5-6,13,15-16H2,1H3,(H2,25,31)(H,26,30)/p+1/t19-/m0/s1
InChIKeyYUUJHTYXQBEXTH-IBGZPJMESA-O
MW418.52 g/mol
LogP1.57
Rot. Bonds6

About (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide

(3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8709741) has the molecular formula C24H28N5O2+ and a molecular weight of 418.52 g/mol. Its IUPAC name is (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
PubChem CID8709741
Molecular FormulaC24H28N5O2+
Molecular Weight418.52 g/mol
Exact Mass418.22
IUPAC Name(3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
SMILESCc1ccc(-c2cc(NC(=O)C[NH+]3CCC[C@H](C(N)=O)C3)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C24H27N5O2/c1-17-9-11-18(12-10-17)21-14-22(29(27-21)20-7-3-2-4-8-20)26-23(30)16-28-13-5-6-19(15-28)24(25)31/h2-4,7-12,14,19H,5-6,13,15-16H2,1H3,(H2,25,31)(H,26,30)/p+1/t19-/m0/s1
InChIKeyYUUJHTYXQBEXTH-IBGZPJMESA-O
XLogP1.57
TPSA94.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[2-(2,4-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305670
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8893423
2-[3-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]acetamide
CID 112773177
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclohexanecarboxamide
CID 1060914
(3R)-1-[2-[[3-(2,3-dihydro-1H-inden-5-yl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidine-3-carboxamide
CID 41188599
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903337
(3R)-1-[2-(2,3-dimethylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305291
1-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 24568699
N-[2-[[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)cyclopropanecarboxamide
CID 4011810
(3S)-1-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305597
4-fluoro-N-[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]benzamide
CID 46087927
N-[2-[(1,3-diphenylpyrazol-5-yl)amino]-2-oxoethyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 42732235

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide (CID 8709741) is (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is Cc1ccc(-c2cc(NC(=O)C[NH+]3CCC[C@H](C(N)=O)C3)n(-c3ccccc3)n2)cc1.
What is the InChIKey of (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is YUUJHTYXQBEXTH-IBGZPJMESA-O. The full InChI is InChI=1S/C24H27N5O2/c1-17-9-11-18(12-10-17)21-14-22(29(27-21)20-7-3-2-4-8-20)26-23(30)16-28-13-5-6-19(15-28)24(25)31/h2-4,7-12,14,19H,5-6,13,15-16H2,1H3,(H2,25,31)(H,26,30)/p+1/t19-/m0/s1.
What are the key properties of (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide?
(3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8709741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).