(2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one

C25H32FN7O2 — CID 137102371

IUPAC(2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
SMILESCCCCCc1ccc([C@]2(C)CC(c3ccn(CC(C)C)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C25H32FN7O2/c1-5-6-7-8-17-9-10-19(20(26)13-17)25(4)14-18(21-11-12-32(29-21)15-16(2)3)22(23(34)27-25)33-24(35)28-30-31-33/h9-13,16H,5-8,14-15H2,1-4H3,(H,27,34)(H,28,31,35)/t25-/m0/s1
InChIKeyZAPZAQOWEVOFTC-VWLOTQADSA-N
MW481.58 g/mol
LogP3.49
Rot. Bonds9

About (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one

(2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one (PubChem CID 137102371) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
PubChem CID137102371
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name(2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
SMILESCCCCCc1ccc([C@]2(C)CC(c3ccn(CC(C)C)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C25H32FN7O2/c1-5-6-7-8-17-9-10-19(20(26)13-17)25(4)14-18(21-11-12-32(29-21)15-16(2)3)22(23(34)27-25)33-24(35)28-30-31-33/h9-13,16H,5-8,14-15H2,1-4H3,(H,27,34)(H,28,31,35)/t25-/m0/s1
InChIKeyZAPZAQOWEVOFTC-VWLOTQADSA-N
XLogP3.49
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one (CID 137102371) is (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one is CCCCCc1ccc([C@]2(C)CC(c3ccn(CC(C)C)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1.
What is the InChIKey of (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
The InChIKey is ZAPZAQOWEVOFTC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-5-6-7-8-17-9-10-19(20(26)13-17)25(4)14-18(21-11-12-32(29-21)15-16(2)3)22(23(34)27-25)33-24(35)28-30-31-33/h9-13,16H,5-8,14-15H2,1-4H3,(H,27,34)(H,28,31,35)/t25-/m0/s1.
What are the key properties of (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
(2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one has a molecular weight of 481.58 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-fluoro-4-pentylphenyl)-2-methyl-4-[1-(2-methylpropyl)pyrazol-3-yl]-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 137102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).