(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

C25H30N6O — CID 130444530

IUPAC(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCCc1ccc([C@]2(C)CC(c3ccn(C4CC4)n3)=C(c3ncn[nH]3)C(=O)N2)cc1
InChIInChI=1S/C25H30N6O/c1-3-4-5-6-17-7-9-18(10-8-17)25(2)15-20(21-13-14-31(30-21)19-11-12-19)22(24(32)28-25)23-26-16-27-29-23/h7-10,13-14,16,19H,3-6,11-12,15H2,1-2H3,(H,28,32)(H,26,27,29)/t25-/m0/s1
InChIKeyUMEGDMXZUBMYMO-VWLOTQADSA-N
MW430.56 g/mol
LogP4.41
Rot. Bonds8

About (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one

(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (PubChem CID 130444530) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
PubChem CID130444530
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCCc1ccc([C@]2(C)CC(c3ccn(C4CC4)n3)=C(c3ncn[nH]3)C(=O)N2)cc1
InChIInChI=1S/C25H30N6O/c1-3-4-5-6-17-7-9-18(10-8-17)25(2)15-20(21-13-14-31(30-21)19-11-12-19)22(24(32)28-25)23-26-16-27-29-23/h7-10,13-14,16,19H,3-6,11-12,15H2,1-2H3,(H,28,32)(H,26,27,29)/t25-/m0/s1
InChIKeyUMEGDMXZUBMYMO-VWLOTQADSA-N
XLogP4.41
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444459
(2S)-2-(4-butoxy-2-fluorophenyl)-4-(1-cyclobutylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444546
4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-2-(4-pentylphenyl)-1,3-dihydropyridine-5-carboxamide
CID 131971649
(2S)-2-(4-bromophenyl)-4-(5-ethylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444563
(2S)-2-(4-butoxy-2-methoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
CID 130444557
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
CID 137102368
(2S)-2-(4-butoxy-2-fluorophenyl)-N-cyclopropylsulfonyl-4-(5-cyclopropyl-1,3-thiazol-2-yl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-2-(4-butoxy-2-fluorophenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-2-(4-butoxyphenyl)-4-(5-cyclopropylthiophen-2-yl)-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-N-cyclopropylsulfonyl-2-methyl-6-oxo-2-(4-pentylphenyl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(4-hexoxyphenyl)-2-methyl-6-oxo-4-(1-propan-2-ylpyrrol-3-yl)-1,3-dihydropyridine-5-carboxamide
CID 157240022
2-methyl-2,4-bis(4-methylphenyl)-5-(2H-tetrazol-5-yl)-1,3-dihydropyridin-6-one
CID 122362681
4,11-bis(4-heptylphenyl)-9-methylidene-1,3,5,7-tetrazatricyclo[5.3.1.04,11]undecane-2,6-dione
CID 15528126
(2S)-2-(4-butoxyphenyl)-2,5-dimethyl-4-(4-methylthiophen-2-yl)-1,3-dihydropyridin-6-one
CID 130206328
2-[2-[4-(4-octylphenyl)phenyl]pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723461
3,8-di(nonyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
CID 170778877

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (CID 130444530) is (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is CCCCCc1ccc([C@]2(C)CC(c3ccn(C4CC4)n3)=C(c3ncn[nH]3)C(=O)N2)cc1.
What is the InChIKey of (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The InChIKey is UMEGDMXZUBMYMO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N6O/c1-3-4-5-6-17-7-9-18(10-8-17)25(2)15-20(21-13-14-31(30-21)19-11-12-19)22(24(32)28-25)23-26-16-27-29-23/h7-10,13-14,16,19H,3-6,11-12,15H2,1-2H3,(H,28,32)(H,26,27,29)/t25-/m0/s1.
What are the key properties of (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
(2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one has a molecular weight of 430.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-2-(4-pentylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130444530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).