4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide

C15H16ClN5O3S — CID 4522239

IUPAC4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN5O3S/c1-7-5-8(2)12(10(6-7)21(23)24)17-15(25)18-14(22)13-11(16)9(3)19-20(13)4/h5-6H,1-4H3,(H2,17,18,22,25)
InChIKeyWAIPNFSAGUOWGE-UHFFFAOYSA-N
MW381.85 g/mol
LogP3.03
Rot. Bonds3

About 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 4522239) has the molecular formula C15H16ClN5O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
PubChem CID4522239
Molecular FormulaC15H16ClN5O3S
Molecular Weight381.85 g/mol
Exact Mass381.07
IUPAC Name4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16ClN5O3S/c1-7-5-8(2)12(10(6-7)21(23)24)17-15(25)18-14(22)13-11(16)9(3)19-20(13)4/h5-6H,1-4H3,(H2,17,18,22,25)
InChIKeyWAIPNFSAGUOWGE-UHFFFAOYSA-N
XLogP3.03
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 53.03
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
4-bromo-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1-ethylpyrazole-3-carboxamide
CID 4076566
4-chloro-2-methyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 998239
N-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-N'-{2-nitro-4,6-dimethylphenyl}thiourea
CID 5059818
4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267883
4-chloro-1-methyl-N-(4-methyl-2-nitrophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481531
4-chloro-2,5-dimethyl-N-(2-methyl-5-nitrophenyl)pyrazole-3-carboxamide
CID 831741
4-chloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]-2,5-dimethylpyrazole-3-carboxamide
CID 996369
4-chloro-1,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-1H-pyrazole-5-carboxamide
CID 1227853
4-chloro-2-ethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 4096657
4-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,5-dimethylpyrazole-3-carboxamide
CID 4220288
4-chloro-2,5-dimethyl-N-[(2-nitrophenyl)carbamothioyl]pyrazole-3-carboxamide
CID 4301756

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide (CID 4522239) is 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is Cc1cc(C)c(NC(=S)NC(=O)c2c(Cl)c(C)nn2C)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is WAIPNFSAGUOWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S/c1-7-5-8(2)12(10(6-7)21(23)24)17-15(25)18-14(22)13-11(16)9(3)19-20(13)4/h5-6H,1-4H3,(H2,17,18,22,25).
What are the key properties of 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 381.85 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2,4-dimethyl-6-nitrophenyl)carbamothioyl]-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 4522239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).