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

C15H12BrClF2N4O3 — CID 19523990

IUPAC2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESO=C(Cn1nc(C(F)F)c(Br)c1C1CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H12BrClF2N4O3/c16-12-13(15(18)19)21-22(14(12)7-1-2-7)6-11(24)20-10-5-8(23(25)26)3-4-9(10)17/h3-5,7,15H,1-2,6H2,(H,20,24)
InChIKeyTYXSTJJKVLLSDR-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.66
Rot. Bonds6

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

2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide (PubChem CID 19523990) has the molecular formula C15H12BrClF2N4O3 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
PubChem CID19523990
Molecular FormulaC15H12BrClF2N4O3
Molecular Weight449.64 g/mol
Exact Mass447.97
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
SMILESO=C(Cn1nc(C(F)F)c(Br)c1C1CC1)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H12BrClF2N4O3/c16-12-13(15(18)19)21-22(14(12)7-1-2-7)6-11(24)20-10-5-8(23(25)26)3-4-9(10)17/h3-5,7,15H,1-2,6H2,(H,20,24)
InChIKeyTYXSTJJKVLLSDR-UHFFFAOYSA-N
XLogP4.66
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.66
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-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 19523970
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-hydroxyphenyl)acetamide
CID 19524178
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-5-methylphenyl]acetamide
CID 19524053
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 19527281
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 19526775
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19524117
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19524014
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19526083
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19527066
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 19523919
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-(difluoromethoxy)-3-methoxyphenyl]acetamide
CID 19524111
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19524064

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide (CID 19523990) is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide is O=C(Cn1nc(C(F)F)c(Br)c1C1CC1)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
The InChIKey is TYXSTJJKVLLSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2N4O3/c16-12-13(15(18)19)21-22(14(12)7-1-2-7)6-11(24)20-10-5-8(23(25)26)3-4-9(10)17/h3-5,7,15H,1-2,6H2,(H,20,24).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide?
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide has a molecular weight of 449.64 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide is sourced from PubChem (CID 19523990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).