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

C13H12ClN5O3S — CID 4244251

IUPAC4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H12ClN5O3S/c1-7-10(14)11(18(2)17-7)12(20)16-13(23)15-8-3-5-9(6-4-8)19(21)22/h3-6H,1-2H3,(H2,15,16,20,23)
InChIKeyUKPVEHDSFDPUMM-UHFFFAOYSA-N
MW353.79 g/mol
LogP2.42
Rot. Bonds3

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

4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (PubChem CID 4244251) has the molecular formula C13H12ClN5O3S and a molecular weight of 353.79 g/mol. Its IUPAC name is 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
PubChem CID4244251
Molecular FormulaC13H12ClN5O3S
Molecular Weight353.79 g/mol
Exact Mass353.03
IUPAC Name4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl
InChIInChI=1S/C13H12ClN5O3S/c1-7-10(14)11(18(2)17-7)12(20)16-13(23)15-8-3-5-9(6-4-8)19(21)22/h3-6H,1-2H3,(H2,15,16,20,23)
InChIKeyUKPVEHDSFDPUMM-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide (CID 4244251) is 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl.
What is the InChIKey of 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
The InChIKey is UKPVEHDSFDPUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O3S/c1-7-10(14)11(18(2)17-7)12(20)16-13(23)15-8-3-5-9(6-4-8)19(21)22/h3-6H,1-2H3,(H2,15,16,20,23).
What are the key properties of 4-chloro-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide?
4-chloro-1,3-dimethyl-N-[(4-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-1,3-dimethyl-N-[(4-nitrophenyl)carbamothioyl]pyrazole-5-carboxamide is sourced from PubChem (CID 4244251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).