2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide

C14H12ClF3N4O3 — CID 19531941

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClF3N4O3/c1-7-11(15)12(14(16,17)18)20-21(7)8(2)13(23)19-9-5-3-4-6-10(9)22(24)25/h3-6,8H,1-2H3,(H,19,23)
InChIKeyRVFMSJRNZUJKIL-UHFFFAOYSA-N
MW376.72 g/mol
LogP3.97
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide (PubChem CID 19531941) has the molecular formula C14H12ClF3N4O3 and a molecular weight of 376.72 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
PubChem CID19531941
Molecular FormulaC14H12ClF3N4O3
Molecular Weight376.72 g/mol
Exact Mass376.06
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12ClF3N4O3/c1-7-11(15)12(14(16,17)18)20-21(7)8(2)13(23)19-9-5-3-4-6-10(9)22(24)25/h3-6,8H,1-2H3,(H,19,23)
InChIKeyRVFMSJRNZUJKIL-UHFFFAOYSA-N
XLogP3.97
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.72
LogP ≤ 53.97
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

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19531974
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
CID 19532052
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(trifluoromethyl)phenyl]propanamide
CID 19537773
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531915
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531914
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
CID 19531909
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-ethylpyrazole-3-carboxylate
CID 19532027
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxy-2-nitrophenyl)propanamide
CID 19532491
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 4769596
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-sulfanylethyl)propanamide
CID 19531891
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19535220
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 19532473

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide (CID 19531941) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide?
The InChIKey is RVFMSJRNZUJKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O3/c1-7-11(15)12(14(16,17)18)20-21(7)8(2)13(23)19-9-5-3-4-6-10(9)22(24)25/h3-6,8H,1-2H3,(H,19,23).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide has a molecular weight of 376.72 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 19531941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).