5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide

C11H10N6O3S — CID 3743456

IUPAC5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N6O3S/c1-6-9(10(18)16(15-6)11(12)21)14-13-7-2-4-8(5-3-7)17(19)20/h2-5,15H,1H3,(H2,12,21)/b14-13+
InChIKeyQVNXSAGCDZIDMI-BUHFOSPRSA-N
MW306.31 g/mol
LogP1.90
Rot. Bonds3

About 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide

5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 3743456) has the molecular formula C11H10N6O3S and a molecular weight of 306.31 g/mol. Its IUPAC name is 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID3743456
Molecular FormulaC11H10N6O3S
Molecular Weight306.31 g/mol
Exact Mass306.05
IUPAC Name5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H10N6O3S/c1-6-9(10(18)16(15-6)11(12)21)14-13-7-2-4-8(5-3-7)17(19)20/h2-5,15H,1H3,(H2,12,21)/b14-13+
InChIKeyQVNXSAGCDZIDMI-BUHFOSPRSA-N
XLogP1.90
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide (CID 3743456) is 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is QVNXSAGCDZIDMI-BUHFOSPRSA-N. The full InChI is InChI=1S/C11H10N6O3S/c1-6-9(10(18)16(15-6)11(12)21)14-13-7-2-4-8(5-3-7)17(19)20/h2-5,15H,1H3,(H2,12,21)/b14-13+.
What are the key properties of 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide?
5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 306.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(4-nitrophenyl)diazenyl]-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 3743456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).