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

C16H14ClF3N4O4 — CID 19527030

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClF3N4O4/c1-28-9-4-5-10(11(6-9)24(26)27)21-12(25)7-23-14(8-2-3-8)13(17)15(22-23)16(18,19)20/h4-6,8H,2-3,7H2,1H3,(H,21,25)
InChIKeyFSRFLJUAUCLSJR-UHFFFAOYSA-N
MW418.76 g/mol
LogP3.99
Rot. Bonds6

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

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 19527030) has the molecular formula C16H14ClF3N4O4 and a molecular weight of 418.76 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID19527030
Molecular FormulaC16H14ClF3N4O4
Molecular Weight418.76 g/mol
Exact Mass418.07
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14ClF3N4O4/c1-28-9-4-5-10(11(6-9)24(26)27)21-12(25)7-23-14(8-2-3-8)13(17)15(22-23)16(18,19)20/h4-6,8H,2-3,7H2,1H3,(H,21,25)
InChIKeyFSRFLJUAUCLSJR-UHFFFAOYSA-N
XLogP3.99
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.76
LogP ≤ 53.99
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

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19527066
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19555951
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19563825
N-(4-bromo-2-fluorophenyl)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19527026
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 19527242
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3667178
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19526991
methyl 3-chloro-6-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 19527210
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 19526775
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19519819

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 19527030) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is FSRFLJUAUCLSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4O4/c1-28-9-4-5-10(11(6-9)24(26)27)21-12(25)7-23-14(8-2-3-8)13(17)15(22-23)16(18,19)20/h4-6,8H,2-3,7H2,1H3,(H,21,25).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 418.76 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 19527030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).