4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide

C13H12ClN5O3S — CID 998239

IUPAC4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C13H12ClN5O3S/c1-7-3-4-8(19(21)22)5-10(7)16-13(23)17-12(20)11-9(14)6-15-18(11)2/h3-6H,1-2H3,(H2,16,17,20,23)
InChIKeyGXQCDJJDAQXIMD-UHFFFAOYSA-N
MW353.79 g/mol
LogP2.42
Rot. Bonds3

About 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide

4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (PubChem CID 998239) has the molecular formula C13H12ClN5O3S and a molecular weight of 353.79 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
PubChem CID998239
Molecular FormulaC13H12ClN5O3S
Molecular Weight353.79 g/mol
Exact Mass353.03
IUPAC Name4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)cnn1C
InChIInChI=1S/C13H12ClN5O3S/c1-7-3-4-8(19(21)22)5-10(7)16-13(23)17-12(20)11-9(14)6-15-18(11)2/h3-6H,1-2H3,(H2,16,17,20,23)
InChIKeyGXQCDJJDAQXIMD-UHFFFAOYSA-N
XLogP2.42
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.79
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

4-chloro-2,5-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 4244251
2-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-N-(4-methylphenyl)hydrazinecarbothioamide
CID 842822
4-bromo-1-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 1227775
N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N'-{2-nitro-4,6-dimethylphenyl}thiourea
CID 4522239
4-iodo-1-methyl-N-(4-methyl-3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 1347685
N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N'-{2-nitro-4,6-dimethylphenyl}thiourea
CID 5059818
4-chloro-N-(4-fluoro-3-nitrophenyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 1225547
4-chloro-1-methyl-N-[(4-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 841319
4-chloro-1,3-dimethyl-N-[(2-nitrophenyl)methylideneamino]pyrazole-5-carboxamide
CID 841430
1-Methyl-4-({[(3-nitrophenyl)amino]thioxomethyl}amino)pyrazole-5-carboxamide
CID 2210715
4-chloro-2-ethyl-N-(4-methyl-3-nitrophenyl)pyrazole-3-carboxamide
CID 831716
4-chloro-2,5-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-3-carboxamide
CID 831741

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (CID 998239) is 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1c(Cl)cnn1C.
What is the InChIKey of 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The InChIKey is GXQCDJJDAQXIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3S/c1-7-3-4-8(19(21)22)5-10(7)16-13(23)17-12(20)11-9(14)6-15-18(11)2/h3-6H,1-2H3,(H2,16,17,20,23).
What are the key properties of 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide has a molecular weight of 353.79 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is sourced from PubChem (CID 998239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).