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

C15H14ClF3N4O4 — CID 19554166

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClF3N4O4/c1-8-13(16)14(15(17,18)19)21-22(8)4-3-12(24)20-9-5-10(23(25)26)7-11(6-9)27-2/h5-7H,3-4H2,1-2H3,(H,20,24)
InChIKeyQKKRUGRMLOYMFK-UHFFFAOYSA-N
MW406.75 g/mol
LogP3.81
Rot. Bonds6

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide (PubChem CID 19554166) has the molecular formula C15H14ClF3N4O4 and a molecular weight of 406.75 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
PubChem CID19554166
Molecular FormulaC15H14ClF3N4O4
Molecular Weight406.75 g/mol
Exact Mass406.07
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
SMILESCOc1cc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H14ClF3N4O4/c1-8-13(16)14(15(17,18)19)21-22(8)4-3-12(24)20-9-5-10(23(25)26)7-11(6-9)27-2/h5-7H,3-4H2,1-2H3,(H,20,24)
InChIKeyQKKRUGRMLOYMFK-UHFFFAOYSA-N
XLogP3.81
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 53.81
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-(2,4-dichlorophenoxy)-5-nitrophenyl]propanamide
CID 19554204
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19559932
3-(4-chloro-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19552347
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]propanamide
CID 19554290
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19523523
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]propanamide
CID 19550250
3-(4-bromo-5-methylpyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19570173
4-chloro-N-(3-methoxy-5-nitrophenyl)-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267925
N-(4-acetamidophenyl)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554099
N-(3-methoxy-5-nitrophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565880
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19524316
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19543747

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide (CID 19554166) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide is COc1cc(NC(=O)CCn2nc(C(F)(F)F)c(Cl)c2C)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide?
The InChIKey is QKKRUGRMLOYMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O4/c1-8-13(16)14(15(17,18)19)21-22(8)4-3-12(24)20-9-5-10(23(25)26)7-11(6-9)27-2/h5-7H,3-4H2,1-2H3,(H,20,24).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide has a molecular weight of 406.75 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 19554166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).