N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide

C17H12BrFN4O3 — CID 19287718

IUPACN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrFN4O3/c18-14-10-22(9-12-3-1-2-4-15(12)19)21-16(14)20-17(24)11-5-7-13(8-6-11)23(25)26/h1-8,10H,9H2,(H,20,21,24)
InChIKeyKWVMQXNAMKXOOI-UHFFFAOYSA-N
MW419.21 g/mol
LogP3.99
Rot. Bonds5

About N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 19287718) has the molecular formula C17H12BrFN4O3 and a molecular weight of 419.21 g/mol. Its IUPAC name is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
PubChem CID19287718
Molecular FormulaC17H12BrFN4O3
Molecular Weight419.21 g/mol
Exact Mass418.01
IUPAC NameN-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12BrFN4O3/c18-14-10-22(9-12-3-1-2-4-15(12)19)21-16(14)20-17(24)11-5-7-13(8-6-11)23(25)26/h1-8,10H,9H2,(H,20,21,24)
InChIKeyKWVMQXNAMKXOOI-UHFFFAOYSA-N
XLogP3.99
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.21
LogP ≤ 53.99
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

N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19287534
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
CID 19287458
(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19287436
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 19287185
N-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408260
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(3-methyl-4-nitrophenoxy)methyl]benzamide
CID 19287546
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
4-bromo-N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286996
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 166391483
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzamide
CID 166391428
3-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506598

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide (CID 19287718) is N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide is O=C(Nc1nn(Cc2ccccc2F)cc1Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is KWVMQXNAMKXOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O3/c18-14-10-22(9-12-3-1-2-4-15(12)19)21-16(14)20-17(24)11-5-7-13(8-6-11)23(25)26/h1-8,10H,9H2,(H,20,21,24).
What are the key properties of N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 419.21 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 19287718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).