4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide

C11H11ClN6OS — CID 136834935

IUPAC4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide
SMILESCc1[nH]n(C(=S)NN)c(=O)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN6OS/c1-6-9(10(19)18(17-6)11(20)14-13)16-15-8-4-2-7(12)3-5-8/h2-5,17H,13H2,1H3,(H,14,20)/b16-15+
InChIKeyNZKCUKXTXBROEL-FOCLMDBBSA-N
MW310.77 g/mol
LogP2.15
Rot. Bonds2

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

4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide (PubChem CID 136834935) has the molecular formula C11H11ClN6OS and a molecular weight of 310.77 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide
PubChem CID136834935
Molecular FormulaC11H11ClN6OS
Molecular Weight310.77 g/mol
Exact Mass310.04
IUPAC Name4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide
SMILESCc1[nH]n(C(=S)NN)c(=O)c1/N=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN6OS/c1-6-9(10(19)18(17-6)11(20)14-13)16-15-8-4-2-7(12)3-5-8/h2-5,17H,13H2,1H3,(H,14,20)/b16-15+
InChIKeyNZKCUKXTXBROEL-FOCLMDBBSA-N
XLogP2.15
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide?
The IUPAC name of 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide (CID 136834935) is 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide.
What is the SMILES notation for 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide?
The canonical SMILES for 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide is Cc1[nH]n(C(=S)NN)c(=O)c1/N=N/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide?
The InChIKey is NZKCUKXTXBROEL-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H11ClN6OS/c1-6-9(10(19)18(17-6)11(20)14-13)16-15-8-4-2-7(12)3-5-8/h2-5,17H,13H2,1H3,(H,14,20)/b16-15+.
What are the key properties of 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide?
4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide has a molecular weight of 310.77 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)diazenyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothiohydrazide is sourced from PubChem (CID 136834935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).