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

C13H10ClF3N4O4 — CID 19267925

IUPAC4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClF3N4O4/c1-20-11(13(15,16)17)9(14)10(19-20)12(22)18-6-3-7(21(23)24)5-8(4-6)25-2/h3-5H,1-2H3,(H,18,22)
InChIKeyVFRCYYAVWFTXOP-UHFFFAOYSA-N
MW378.69 g/mol
LogP3.26
Rot. Bonds4

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

4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (PubChem CID 19267925) has the molecular formula C13H10ClF3N4O4 and a molecular weight of 378.69 g/mol. Its IUPAC name is 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
PubChem CID19267925
Molecular FormulaC13H10ClF3N4O4
Molecular Weight378.69 g/mol
Exact Mass378.03
IUPAC Name4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H10ClF3N4O4/c1-20-11(13(15,16)17)9(14)10(19-20)12(22)18-6-3-7(21(23)24)5-8(4-6)25-2/h3-5H,1-2H3,(H,18,22)
InChIKeyVFRCYYAVWFTXOP-UHFFFAOYSA-N
XLogP3.26
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.69
LogP ≤ 53.26
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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19554166
4-chloro-1-methyl-N-(2-methyl-4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267913
4-chloro-1-methyl-N-[3-(2-methylphenoxy)-5-nitrophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481619
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19531579
4-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1,3-dimethylpyrazole-5-carboxamide
CID 19476986
3-chloro-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464388
4-chloro-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481737
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508210
4-bromo-1-methyl-N-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268136
4-bromo-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481124
3-(4-fluorophenyl)-N-(3-methoxy-5-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19514504
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267669

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide (CID 19267925) is 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is COc1cc(NC(=O)c2nn(C)c(C(F)(F)F)c2Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
The InChIKey is VFRCYYAVWFTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4O4/c1-20-11(13(15,16)17)9(14)10(19-20)12(22)18-6-3-7(21(23)24)5-8(4-6)25-2/h3-5H,1-2H3,(H,18,22).
What are the key properties of 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide?
4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide has a molecular weight of 378.69 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19267925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).