(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

C25H30FN7O2 — CID 137102368

IUPAC(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
SMILESCCCCCc1ccc([C@]2(C)CC(c3ccn(CC4CC4)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C25H30FN7O2/c1-3-4-5-6-16-9-10-19(20(26)13-16)25(2)14-18(21-11-12-32(29-21)15-17-7-8-17)22(23(34)27-25)33-24(35)28-30-31-33/h9-13,17H,3-8,14-15H2,1-2H3,(H,27,34)(H,28,31,35)/t25-/m0/s1
InChIKeySTNNSUCKKMSHJZ-VWLOTQADSA-N
MW479.56 g/mol
LogP3.25
Rot. Bonds9

About (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

(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 (PubChem CID 137102368) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137102368
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name(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
SMILESCCCCCc1ccc([C@]2(C)CC(c3ccn(CC4CC4)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C25H30FN7O2/c1-3-4-5-6-16-9-10-19(20(26)13-16)25(2)14-18(21-11-12-32(29-21)15-17-7-8-17)22(23(34)27-25)33-24(35)28-30-31-33/h9-13,17H,3-8,14-15H2,1-2H3,(H,27,34)(H,28,31,35)/t25-/m0/s1
InChIKeySTNNSUCKKMSHJZ-VWLOTQADSA-N
XLogP3.25
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 137213045
(2S)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-5-(5-oxo-1H-tetrazol-4-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 136970071
(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
(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
2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 130453032
(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
4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-methyl-6-oxo-2-(4-pentylphenyl)-1,3-dihydropyridine-5-carboxamide
CID 131971649
(2S)-2-(4-butoxyphenyl)-4-[1-(cyclopropylmethyl)pyrazol-3-yl]-2-methyl-N-methylsulfonyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-4-(1-cyclopropylpyrazol-3-yl)-N-cyclopropylsulfonyl-2-(2-fluoro-4-hexoxyphenyl)-2-methyl-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-[1-[(E)-hept-3-enyl]pyrazol-4-yl]-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carboxamide;(2S)-N-cyclopropylsulfonyl-2-(1-hexylpyrazol-4-yl)-2-methyl-6-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-dihydropyridine-5-carboxamide
CID 157103027
(2S)-4-(5-acetylthiophen-2-yl)-2-(4-butoxy-2-fluorophenyl)-2-methyl-5-(5-oxo-4H-triazol-1-yl)-1,3-dihydropyridin-6-one
CID 134489862
[4-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl]methanamine
CID 58495574
2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54363230
2-fluoro-4-pentylaniline
CID 146198864

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCc1ccc([C@]2(C)CC(c3ccn(CC4CC4)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1.
What is the InChIKey of (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?
The InChIKey is STNNSUCKKMSHJZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-3-4-5-6-16-9-10-19(20(26)13-16)25(2)14-18(21-11-12-32(29-21)15-17-7-8-17)22(23(34)27-25)33-24(35)28-30-31-33/h9-13,17H,3-8,14-15H2,1-2H3,(H,27,34)(H,28,31,35)/t25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137102368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).