4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

C13H10ClF3N4O3 — CID 19267913

IUPAC4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C13H10ClF3N4O3/c1-6-5-7(21(23)24)3-4-8(6)18-12(22)10-9(14)11(13(15,16)17)20(2)19-10/h3-5H,1-2H3,(H,18,22)
InChIKeyMSKUIESIUOCCGR-UHFFFAOYSA-N
MW362.70 g/mol
LogP3.56
Rot. Bonds3

About 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide

4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267913) has the molecular formula C13H10ClF3N4O3 and a molecular weight of 362.70 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267913
Molecular FormulaC13H10ClF3N4O3
Molecular Weight362.70 g/mol
Exact Mass362.04
IUPAC Name4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl
InChIInChI=1S/C13H10ClF3N4O3/c1-6-5-7(21(23)24)3-4-8(6)18-12(22)10-9(14)11(13(15,16)17)20(2)19-10/h3-5H,1-2H3,(H,18,22)
InChIKeyMSKUIESIUOCCGR-UHFFFAOYSA-N
XLogP3.56
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.70
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268434
4-chloro-N-(2,3-dimethylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267839
4-bromo-N-(2-hydroxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268433
4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267925
4-chloro-N-(2,6-dimethylphenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267877
3,6-dichloro-N-(2-methyl-4-nitrophenyl)pyridine-2-carboxamide
CID 60651020
4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268136
4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481744
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19527066
3-chloro-N-(2-chloro-4-nitrophenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124916
3-chloro-4-methyl-N-(2-methyl-4-nitrophenyl)benzamide
CID 2913893
N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19480320

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267913) is 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl.
What is the InChIKey of 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is MSKUIESIUOCCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O3/c1-6-5-7(21(23)24)3-4-8(6)18-12(22)10-9(14)11(13(15,16)17)20(2)19-10/h3-5H,1-2H3,(H,18,22).
What are the key properties of 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 362.70 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).