3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

C13H11ClN6O — CID 135455471

IUPAC3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(-n2nc(-c3ccc(Cl)cc3)cc2N)[nH]c1=O
InChIInChI=1S/C13H11ClN6O/c1-7-12(21)16-13(18-17-7)20-11(15)6-10(19-20)8-2-4-9(14)5-3-8/h2-6H,15H2,1H3,(H,16,18,21)
InChIKeyUOJJJNHMTVGORH-UHFFFAOYSA-N
MW302.73 g/mol
LogP1.56
Rot. Bonds2

About 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one

3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (PubChem CID 135455471) has the molecular formula C13H11ClN6O and a molecular weight of 302.73 g/mol. Its IUPAC name is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
PubChem CID135455471
Molecular FormulaC13H11ClN6O
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one
SMILESCc1nnc(-n2nc(-c3ccc(Cl)cc3)cc2N)[nH]c1=O
InChIInChI=1S/C13H11ClN6O/c1-7-12(21)16-13(18-17-7)20-11(15)6-10(19-20)8-2-4-9(14)5-3-8/h2-6H,15H2,1H3,(H,16,18,21)
InChIKeyUOJJJNHMTVGORH-UHFFFAOYSA-N
XLogP1.56
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-6-methyl-4H-1,2,4-triazin-5-one
CID 135472873
3-(4-chlorophenyl)-1-(6-chloropyridazin-3-yl)pyrazol-5-amine
CID 43381319
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)pyrazol-5-amine
CID 63860690
6-(4-chlorophenyl)-2-methyl-4H-imidazo[1,2-b][1,2,4]triazin-3-one
CID 135590592
3-(4-chlorophenyl)-1-pyridin-2-ylpyrazol-5-amine
CID 43381333
1-(2-bromophenyl)-3-(4-chlorophenyl)pyrazol-5-amine
CID 43542919
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-5-methyl-2-(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)pyrazole-3-carboxamide
CID 136874722
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]benzoic acid
CID 24786705
2-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]acetic acid
CID 55170882
1-(3,5-dimethylphenyl)-3-(4-methylphenyl)pyrazol-5-amine
CID 43542633
1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-5-amine
CID 1478026
1-(2,4-dichlorophenyl)-3-phenylpyrazol-5-amine
CID 43381347

Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one (CID 135455471) is 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is Cc1nnc(-n2nc(-c3ccc(Cl)cc3)cc2N)[nH]c1=O.
What is the InChIKey of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
The InChIKey is UOJJJNHMTVGORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O/c1-7-12(21)16-13(18-17-7)20-11(15)6-10(19-20)8-2-4-9(14)5-3-8/h2-6H,15H2,1H3,(H,16,18,21).
What are the key properties of 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one?
3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one has a molecular weight of 302.73 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-6-methyl-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135455471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).