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

C23H28FN7O2 — CID 137102372

IUPAC(2S)-4-(1-ethylpyrazol-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(CC)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C23H28FN7O2/c1-4-6-7-8-15-9-10-17(18(24)13-15)23(3)14-16(19-11-12-30(5-2)27-19)20(21(32)25-23)31-22(33)26-28-29-31/h9-13H,4-8,14H2,1-3H3,(H,25,32)(H,26,29,33)/t23-/m0/s1
InChIKeyOOLFSXGWBPLBHZ-QHCPKHFHSA-N
MW453.52 g/mol
LogP2.86
Rot. Bonds8

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

(2S)-4-(1-ethylpyrazol-3-yl)-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one (PubChem CID 137102372) has the molecular formula C23H28FN7O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is (2S)-4-(1-ethylpyrazol-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-ethylpyrazol-3-yl)-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one
PubChem CID137102372
Molecular FormulaC23H28FN7O2
Molecular Weight453.52 g/mol
Exact Mass453.23
IUPAC Name(2S)-4-(1-ethylpyrazol-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(CC)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1
InChIInChI=1S/C23H28FN7O2/c1-4-6-7-8-15-9-10-17(18(24)13-15)23(3)14-16(19-11-12-30(5-2)27-19)20(21(32)25-23)31-22(33)26-28-29-31/h9-13H,4-8,14H2,1-3H3,(H,25,32)(H,26,29,33)/t23-/m0/s1
InChIKeyOOLFSXGWBPLBHZ-QHCPKHFHSA-N
XLogP2.86
TPSA110.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-4-(1-ethylpyrazol-3-yl)-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one with MolForge

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Related Compounds

N'-{(E)-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methylidene}-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135632208
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 16286690
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 24818965
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(2Z)-3-(4-isopropylphenyl)-2-methylprop-2-enylidene]acetohydrazide
CID 56642857
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-3-[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]acrylamide
CID 5349587
N-(4-fluorophenyl)-2-[4-(2-fluorophenyl)pyrazol-1-yl]-2-methylpropanamide
CID 122196544
2-(1-Heptylpyrazol-3-yl)-2-methyl-4-(4-methylphenyl)-6-oxo-1,3-dihydropyridine-5-carbonitrile
CID 89599416
(2S)-4-(1-ethylpyrazol-3-yl)-2-[2-fluoro-4-(5,5,5-trifluoropentyl)phenyl]-5-(2H-tetrazol-5-yl)-2-(trifluoromethyl)-1,3-dihydropyridin-6-one
CID 124201078
US10093650, Example 12
CID 136970061
US10093650, Example 11
CID 136970064
US10093650, Example 13
CID 136970072
US10093650, Example 20
CID 136970074

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(1-ethylpyrazol-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-ethylpyrazol-3-yl)-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one (CID 137102372) is (2S)-4-(1-ethylpyrazol-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-ethylpyrazol-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-ethylpyrazol-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(CC)n3)=C(n3nn[nH]c3=O)C(=O)N2)c(F)c1.
What is the InChIKey of (2S)-4-(1-ethylpyrazol-3-yl)-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
The InChIKey is OOLFSXGWBPLBHZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-4-6-7-8-15-9-10-17(18(24)13-15)23(3)14-16(19-11-12-30(5-2)27-19)20(21(32)25-23)31-22(33)26-28-29-31/h9-13H,4-8,14H2,1-3H3,(H,25,32)(H,26,29,33)/t23-/m0/s1.
What are the key properties of (2S)-4-(1-ethylpyrazol-3-yl)-2-(2-fluoro-4-pentylphenyl)-2-methyl-5-(5-oxo-1H-tetrazol-4-yl)-1,3-dihydropyridin-6-one?
(2S)-4-(1-ethylpyrazol-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 453.52 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(1-ethylpyrazol-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 137102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).