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

C25H30N6O2 — CID 130444525

IUPAC(2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3cnn(C4CCC4)c3)=C(c3ncn[nH]3)C(=O)N2)cc1
InChIInChI=1S/C25H30N6O2/c1-3-4-12-33-20-10-8-18(9-11-20)25(2)13-21(17-14-28-31(15-17)19-6-5-7-19)22(24(32)29-25)23-26-16-27-30-23/h8-11,14-16,19H,3-7,12-13H2,1-2H3,(H,29,32)(H,26,27,30)/t25-/m0/s1
InChIKeyXCPDLQOPVNVJIZ-VWLOTQADSA-N
MW446.56 g/mol
LogP4.25
Rot. Bonds8

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

(2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (PubChem CID 130444525) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name(2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
PubChem CID130444525
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name(2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc([C@]2(C)CC(c3cnn(C4CCC4)c3)=C(c3ncn[nH]3)C(=O)N2)cc1
InChIInChI=1S/C25H30N6O2/c1-3-4-12-33-20-10-8-18(9-11-20)25(2)13-21(17-14-28-31(15-17)19-6-5-7-19)22(24(32)29-25)23-26-16-27-30-23/h8-11,14-16,19H,3-7,12-13H2,1-2H3,(H,29,32)(H,26,27,30)/t25-/m0/s1
InChIKeyXCPDLQOPVNVJIZ-VWLOTQADSA-N
XLogP4.25
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (CID 130444525) is (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is CCCCOc1ccc([C@]2(C)CC(c3cnn(C4CCC4)c3)=C(c3ncn[nH]3)C(=O)N2)cc1.
What is the InChIKey of (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The InChIKey is XCPDLQOPVNVJIZ-VWLOTQADSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-3-4-12-33-20-10-8-18(9-11-20)25(2)13-21(17-14-28-31(15-17)19-6-5-7-19)22(24(32)29-25)23-26-16-27-30-23/h8-11,14-16,19H,3-7,12-13H2,1-2H3,(H,29,32)(H,26,27,30)/t25-/m0/s1.
What are the key properties of (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
(2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one has a molecular weight of 446.56 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-butoxyphenyl)-4-(1-cyclobutylpyrazol-4-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130444525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).