4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

C11H8Cl2N6O3S — CID 3106497

IUPAC4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H8Cl2N6O3S/c1-4-8(10(20)18(17-4)11(14)23)15-16-9-6(12)2-5(19(21)22)3-7(9)13/h2-3,8H,1H3,(H2,14,23)/b16-15+
InChIKeyKOAXTNKKEUXCCW-FOCLMDBBSA-N
MW375.20 g/mol
LogP2.82
Rot. Bonds3

About 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 3106497) has the molecular formula C11H8Cl2N6O3S and a molecular weight of 375.20 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID3106497
Molecular FormulaC11H8Cl2N6O3S
Molecular Weight375.20 g/mol
Exact Mass373.98
IUPAC Name4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)C1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H8Cl2N6O3S/c1-4-8(10(20)18(17-4)11(14)23)15-16-9-6(12)2-5(19(21)22)3-7(9)13/h2-3,8H,1H3,(H2,14,23)/b16-15+
InChIKeyKOAXTNKKEUXCCW-FOCLMDBBSA-N
XLogP2.82
TPSA126.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
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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Related Compounds

(4R)-3-methyl-4-[(3-nitrophenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 9499280
(4S)-3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazole-1-carbothioamide
CID 92539911
4-[(2-hydroxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 3106495
(4R)-3-methyl-4-[(2-methylphenyl)diazenyl]-5-oxo-4H-pyrazole-1-carbothioamide
CID 98119078
(4R)-4-[(2-benzoyl-4-chlorophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
CID 98212672
2-[[(4R)-1-carbamothioyl-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]benzoic acid
CID 98118125
4-[(4S)-4-[(3-chloro-2-hydroxy-5-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 136737995
2-chloro-N-[3-[(4R)-3-methyl-4-[(4-nitrophenyl)diazenyl]-5-oxo-4H-pyrazol-1-yl]-3-oxopropanoyl]-N-(4-methylphenyl)benzamide
CID 98390674
(4S)-4-[(4-carbamoylphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carboxamide
CID 98119033
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
(4R)-4-[(5-chloro-2-hydroxy-3-nitrophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 136737997
disodium;3-hydroxy-4-[[1-[4-[[4-[4-[(2-hydroxy-6-nitro-4-sulfonatonaphthalen-1-yl)diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]phenyl]carbamoylamino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonate
CID 135467985

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 3106497) is 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)C1/N=N/c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is KOAXTNKKEUXCCW-FOCLMDBBSA-N. The full InChI is InChI=1S/C11H8Cl2N6O3S/c1-4-8(10(20)18(17-4)11(14)23)15-16-9-6(12)2-5(19(21)22)3-7(9)13/h2-3,8H,1H3,(H2,14,23)/b16-15+.
What are the key properties of 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 375.20 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 3106497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).