4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide

C12H9Cl2N5O4S — CID 3117880

IUPAC4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C12H9Cl2N5O4S/c1-18-9(7(14)4-15-18)11(21)17-12(24)16-8-3-5(19(22)23)2-6(13)10(8)20/h2-4,20H,1H3,(H2,16,17,21,24)
InChIKeyCFOLYGCCPITHGH-UHFFFAOYSA-N
MW390.21 g/mol
LogP2.47
Rot. Bonds3

About 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide

4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide (PubChem CID 3117880) has the molecular formula C12H9Cl2N5O4S and a molecular weight of 390.21 g/mol. Its IUPAC name is 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide
PubChem CID3117880
Molecular FormulaC12H9Cl2N5O4S
Molecular Weight390.21 g/mol
Exact Mass388.98
IUPAC Name4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Cl)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C12H9Cl2N5O4S/c1-18-9(7(14)4-15-18)11(21)17-12(24)16-8-3-5(19(22)23)2-6(13)10(8)20/h2-4,20H,1H3,(H2,16,17,21,24)
InChIKeyCFOLYGCCPITHGH-UHFFFAOYSA-N
XLogP2.47
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.21
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-3-carboxamide
CID 3421067
4-chloro-N-(2-hydroxy-4-nitrophenyl)-1-methylpyrazole-5-carboxamide
CID 19476028
4-chloro-1-methyl-N-(4-nitrophenyl)pyrazole-5-carboxamide
CID 19475780
methyl 4-[(4-chloro-1-methylpyrazole-5-carbonyl)carbamothioylamino]benzoate
CID 1105438
4-chloro-1-methyl-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-5-carboxamide
CID 19475871
4-[(3,5-dinitrobenzoyl)amino]-1-methylpyrazole-5-carboxylic acid
CID 19406015
4-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 2164180
4-chloro-1-methyl-N-[(3-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 831864
2-chloro-6-(2,2-dimethylpropylamino)-4-nitrophenol
CID 19983648
4-chloro-N-(2-hydroxyphenyl)-1-methylpyrazole-5-carboxamide
CID 19475778
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
4-chloro-N,1-dimethylpyrazole-5-carboxamide
CID 17144538

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide (CID 3117880) is 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide is Cn1ncc(Cl)c1C(=O)NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is CFOLYGCCPITHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O4S/c1-18-9(7(14)4-15-18)11(21)17-12(24)16-8-3-5(19(22)23)2-6(13)10(8)20/h2-4,20H,1H3,(H2,16,17,21,24).
What are the key properties of 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide?
4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 390.21 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-chloro-2-hydroxy-5-nitrophenyl)carbamothioyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 3117880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).