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

C13H7ClF3N5O3 — CID 19481744

IUPAC4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H7ClF3N5O3/c1-21-10(9(14)11(20-21)13(15,16)17)12(23)19-8-3-2-7(22(24)25)4-6(8)5-18/h2-4H,1H3,(H,19,23)
InChIKeyLRRURGZSDVWCHV-UHFFFAOYSA-N
MW373.68 g/mol
LogP3.12
Rot. Bonds3

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

4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 19481744) has the molecular formula C13H7ClF3N5O3 and a molecular weight of 373.68 g/mol. Its IUPAC name is 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID19481744
Molecular FormulaC13H7ClF3N5O3
Molecular Weight373.68 g/mol
Exact Mass373.02
IUPAC Name4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H7ClF3N5O3/c1-21-10(9(14)11(20-21)13(15,16)17)12(23)19-8-3-2-7(22(24)25)4-6(8)5-18/h2-4H,1H3,(H,19,23)
InChIKeyLRRURGZSDVWCHV-UHFFFAOYSA-N
XLogP3.12
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 53.12
H-Bond Donors ≤ 51
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'}

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Related Compounds

4-bromo-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481156
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
4-bromo-N-(2-hydroxy-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481190
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-(2-cyano-4-nitrophenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281743
N-(4-bromo-2-fluorophenyl)-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481522
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267913
4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
4-chloro-N-[2-(difluoromethoxy)-4-methylphenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481621
N-(2-cyano-4-nitrophenyl)-2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanamide
CID 14577518
N-(2-cyano-4-nitrophenyl)-2,2-dimethylpropanamide
CID 23826376

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 19481744) is 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is LRRURGZSDVWCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N5O3/c1-21-10(9(14)11(20-21)13(15,16)17)12(23)19-8-3-2-7(22(24)25)4-6(8)5-18/h2-4H,1H3,(H,19,23).
What are the key properties of 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 373.68 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 19481744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).