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

C15H12ClF3N4O4 — CID 19527281

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12ClF3N4O4/c16-12-13(7-1-2-7)22(21-14(12)15(17,18)19)6-11(25)20-9-5-8(23(26)27)3-4-10(9)24/h3-5,7,24H,1-2,6H2,(H,20,25)
InChIKeyYLMASMMPGGWBOT-UHFFFAOYSA-N
MW404.73 g/mol
LogP3.69
Rot. Bonds5

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

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide (PubChem CID 19527281) has the molecular formula C15H12ClF3N4O4 and a molecular weight of 404.73 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
PubChem CID19527281
Molecular FormulaC15H12ClF3N4O4
Molecular Weight404.73 g/mol
Exact Mass404.05
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
SMILESO=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C15H12ClF3N4O4/c16-12-13(7-1-2-7)22(21-14(12)15(17,18)19)6-11(25)20-9-5-8(23(26)27)3-4-10(9)24/h3-5,7,24H,1-2,6H2,(H,20,25)
InChIKeyYLMASMMPGGWBOT-UHFFFAOYSA-N
XLogP3.69
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19555951
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2,3,5,6-tetrafluorophenyl)acetamide
CID 19526991
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-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 19523990
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-chlorophenyl)sulfanylphenyl]acetamide
CID 19527008
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-ethoxyphenyl)acetamide
CID 19527047
N-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19527174
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 19527124
4-[[2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19527236

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide (CID 19527281) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide is O=C(Cn1nc(C(F)(F)F)c(Cl)c1C1CC1)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide?
The InChIKey is YLMASMMPGGWBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O4/c16-12-13(7-1-2-7)22(21-14(12)15(17,18)19)6-11(25)20-9-5-8(23(26)27)3-4-10(9)24/h3-5,7,24H,1-2,6H2,(H,20,25).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide has a molecular weight of 404.73 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 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-(2-hydroxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 19527281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).