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

C24H28N6O2 — CID 130444459

IUPAC2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc(C2(C)CC(c3ccn(C4CC4)n3)=C(c3ncn[nH]3)C(=O)N2)cc1
InChIInChI=1S/C24H28N6O2/c1-3-4-13-32-18-9-5-16(6-10-18)24(2)14-19(20-11-12-30(29-20)17-7-8-17)21(23(31)27-24)22-25-15-26-28-22/h5-6,9-12,15,17H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyIQYPSNXBOJGTME-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.86
Rot. Bonds8

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

2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one (PubChem CID 130444459) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
PubChem CID130444459
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one
SMILESCCCCOc1ccc(C2(C)CC(c3ccn(C4CC4)n3)=C(c3ncn[nH]3)C(=O)N2)cc1
InChIInChI=1S/C24H28N6O2/c1-3-4-13-32-18-9-5-16(6-10-18)24(2)14-19(20-11-12-30(29-20)17-7-8-17)21(23(31)27-24)22-25-15-26-28-22/h5-6,9-12,15,17H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,25,26,28)
InChIKeyIQYPSNXBOJGTME-UHFFFAOYSA-N
XLogP3.86
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.86
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 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The IUPAC name of 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) is 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The canonical SMILES for 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is CCCCOc1ccc(C2(C)CC(c3ccn(C4CC4)n3)=C(c3ncn[nH]3)C(=O)N2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
The InChIKey is IQYPSNXBOJGTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-3-4-13-32-18-9-5-16(6-10-18)24(2)14-19(20-11-12-30(29-20)17-7-8-17)21(23(31)27-24)22-25-15-26-28-22/h5-6,9-12,15,17H,3-4,7-8,13-14H2,1-2H3,(H,27,31)(H,25,26,28).
What are the key properties of 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one?
2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one has a molecular weight of 432.53 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-(1-cyclopropylpyrazol-3-yl)-2-methyl-5-(1H-1,2,4-triazol-5-yl)-1,3-dihydropyridin-6-one is sourced from PubChem (CID 130444459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).