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

C20H19N7O4 — CID 71496074

IUPAC2-[4-[2-acetyl-3-(4-nitrophenyl)-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)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N7O4/c1-12-22-26(20(29)24(12)21)16-7-3-14(4-8-16)18-11-19(25(23-18)13(2)28)15-5-9-17(10-6-15)27(30)31/h3-10,19H,11,21H2,1-2H3
InChIKeyOEQVROPVGXYRJC-UHFFFAOYSA-N
MW421.42 g/mol
LogP1.66
Rot. Bonds4

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

2-[4-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one (PubChem CID 71496074) has the molecular formula C20H19N7O4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[4-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[4-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one
PubChem CID71496074
Molecular FormulaC20H19N7O4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name2-[4-[2-acetyl-3-(4-nitrophenyl)-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)CC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H19N7O4/c1-12-22-26(20(29)24(12)21)16-7-3-14(4-8-16)18-11-19(25(23-18)13(2)28)15-5-9-17(10-6-15)27(30)31/h3-10,19H,11,21H2,1-2H3
InChIKeyOEQVROPVGXYRJC-UHFFFAOYSA-N
XLogP1.66
TPSA141.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-acetyl-3-(4-nitrophenyl)-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-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one (CID 71496074) is 2-[4-[2-acetyl-3-(4-nitrophenyl)-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-(4-nitrophenyl)-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-(4-nitrophenyl)-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)CC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one?
The InChIKey is OEQVROPVGXYRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O4/c1-12-22-26(20(29)24(12)21)16-7-3-14(4-8-16)18-11-19(25(23-18)13(2)28)15-5-9-17(10-6-15)27(30)31/h3-10,19H,11,21H2,1-2H3.
What are the key properties of 2-[4-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one?
2-[4-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one has a molecular weight of 421.42 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-amino-5-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 71496074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).