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

C11H9ClN6O3S — CID 4304882

IUPAC4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN6O3S/c1-5-9(10(19)17(16-5)11(13)22)15-14-8-3-2-6(18(20)21)4-7(8)12/h2-4,16H,1H3,(H2,13,22)/b15-14+
InChIKeyYTANWPOSHNOSGU-CCEZHUSRSA-N
MW340.75 g/mol
LogP2.55
Rot. Bonds3

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

4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (PubChem CID 4304882) has the molecular formula C11H9ClN6O3S and a molecular weight of 340.75 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
PubChem CID4304882
Molecular FormulaC11H9ClN6O3S
Molecular Weight340.75 g/mol
Exact Mass340.01
IUPAC Name4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide
SMILESCc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H9ClN6O3S/c1-5-9(10(19)17(16-5)11(13)22)15-14-8-3-2-6(18(20)21)4-7(8)12/h2-4,16H,1H3,(H2,13,22)/b15-14+
InChIKeyYTANWPOSHNOSGU-CCEZHUSRSA-N
XLogP2.55
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.75
LogP ≤ 52.55
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 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The IUPAC name of 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide (CID 4304882) is 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The canonical SMILES for 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is Cc1[nH]n(C(N)=S)c(=O)c1/N=N/c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
The InChIKey is YTANWPOSHNOSGU-CCEZHUSRSA-N. The full InChI is InChI=1S/C11H9ClN6O3S/c1-5-9(10(19)17(16-5)11(13)22)15-14-8-3-2-6(18(20)21)4-7(8)12/h2-4,16H,1H3,(H2,13,22)/b15-14+.
What are the key properties of 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide?
4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide has a molecular weight of 340.75 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-nitrophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide is sourced from PubChem (CID 4304882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).