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

C17H17F3N4O4 — CID 19563825

IUPAC3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O4/c1-28-11-4-5-12(14(8-11)24(26)27)21-16(25)6-7-23-13(10-2-3-10)9-15(22-23)17(18,19)20/h4-5,8-10H,2-3,6-7H2,1H3,(H,21,25)
InChIKeyOFNUTOYUQAJJON-UHFFFAOYSA-N
MW398.34 g/mol
LogP3.72
Rot. Bonds7

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

3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (PubChem CID 19563825) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
PubChem CID19563825
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
SMILESCOc1ccc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H17F3N4O4/c1-28-11-4-5-12(14(8-11)24(26)27)21-16(25)6-7-23-13(10-2-3-10)9-15(22-23)17(18,19)20/h4-5,8-10H,2-3,6-7H2,1H3,(H,21,25)
InChIKeyOFNUTOYUQAJJON-UHFFFAOYSA-N
XLogP3.72
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 53.72
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-(3,5-dimethylpyrazol-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19553863
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030
3-[3-(4-methoxy-2-nitroanilino)-3-oxopropyl]sulfanyl-N-(4-methoxy-2-nitrophenyl)propanamide
CID 5142693
N-(3-chloro-2-methylphenyl)-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563786
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-nitro-5-pyridin-3-yloxyphenyl)propanamide
CID 19564045
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283142
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
N-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-2-(3-methoxyphenyl)acetamide
CID 121139555
dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19563840
N-(4-methoxy-2-nitrophenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78915263
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
CID 19563954

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The IUPAC name of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide (CID 19563825) is 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide.
What is the SMILES notation for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The canonical SMILES for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is COc1ccc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
The InChIKey is OFNUTOYUQAJJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O4/c1-28-11-4-5-12(14(8-11)24(26)27)21-16(25)6-7-23-13(10-2-3-10)9-15(22-23)17(18,19)20/h4-5,8-10H,2-3,6-7H2,1H3,(H,21,25).
What are the key properties of 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide?
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide has a molecular weight of 398.34 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide is sourced from PubChem (CID 19563825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).