2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one

C20H20N6O2 — CID 71495960

IUPAC2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one
SMILESCC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1
InChIInChI=1S/C20H20N6O2/c1-13-22-26(20(28)24(13)21)17-10-8-15(9-11-17)18-12-19(25(23-18)14(2)27)16-6-4-3-5-7-16/h3-11,19H,12,21H2,1-2H3
InChIKeyMNIDWLWYGMGCFC-UHFFFAOYSA-N
MW376.42 g/mol
LogP1.75
Rot. Bonds3

About 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one

2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one (PubChem CID 71495960) has the molecular formula C20H20N6O2 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one
PubChem CID71495960
Molecular FormulaC20H20N6O2
Molecular Weight376.42 g/mol
Exact Mass376.16
IUPAC Name2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one
SMILESCC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1
InChIInChI=1S/C20H20N6O2/c1-13-22-26(20(28)24(13)21)17-10-8-15(9-11-17)18-12-19(25(23-18)14(2)27)16-6-4-3-5-7-16/h3-11,19H,12,21H2,1-2H3
InChIKeyMNIDWLWYGMGCFC-UHFFFAOYSA-N
XLogP1.75
TPSA98.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one (CID 71495960) is 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one is CC(=O)N1N=C(c2ccc(-n3nc(C)n(N)c3=O)cc2)CC1c1ccccc1.
What is the InChIKey of 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one?
The InChIKey is MNIDWLWYGMGCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2/c1-13-22-26(20(28)24(13)21)17-10-8-15(9-11-17)18-12-19(25(23-18)14(2)27)16-6-4-3-5-7-16/h3-11,19H,12,21H2,1-2H3.
What are the key properties of 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one?
2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one has a molecular weight of 376.42 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-acetyl-3-phenyl-3,4-dihydropyrazol-5-yl)phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71495960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).