N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

C15H11BrClFN6O3 — CID 19515995

IUPACN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1nn(Cc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C15H11BrClFN6O3/c16-11-7-23(6-10-12(17)2-1-3-13(10)18)21-15(11)20-14(25)8-22-5-9(4-19-22)24(26)27/h1-5,7H,6,8H2,(H,20,21,25)
InChIKeyFJPXLEGXQMWYQZ-UHFFFAOYSA-N
MW457.65 g/mol
LogP3.23
Rot. Bonds6

About N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19515995) has the molecular formula C15H11BrClFN6O3 and a molecular weight of 457.65 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19515995
Molecular FormulaC15H11BrClFN6O3
Molecular Weight457.65 g/mol
Exact Mass455.97
IUPAC NameN-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1nn(Cc2c(F)cccc2Cl)cc1Br
InChIInChI=1S/C15H11BrClFN6O3/c16-11-7-23(6-10-12(17)2-1-3-13(10)18)21-15(11)20-14(25)8-22-5-9(4-19-22)24(26)27/h1-5,7H,6,8H2,(H,20,21,25)
InChIKeyFJPXLEGXQMWYQZ-UHFFFAOYSA-N
XLogP3.23
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555640
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19287405
N-[(Z)-[1-[(2-chloro-6-fluorophenyl)methyl]-3-phenylpyrazol-4-yl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 5434372
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19570225
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetamide
CID 19519471
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19393738
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19534215
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276839
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-fluorobenzamide
CID 19287277
N-(3-chloro-2-methylphenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515897
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459567
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506854

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19515995) is N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1nn(Cc2c(F)cccc2Cl)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is FJPXLEGXQMWYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN6O3/c16-11-7-23(6-10-12(17)2-1-3-13(10)18)21-15(11)20-14(25)8-22-5-9(4-19-22)24(26)27/h1-5,7H,6,8H2,(H,20,21,25).
What are the key properties of N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 457.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19515995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).