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

C15H12BrFN6O3 — CID 19347257

IUPACN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H12BrFN6O3/c16-12-8-22(7-10-1-3-11(17)4-2-10)20-15(12)18-14(24)9-21-6-5-13(19-21)23(25)26/h1-6,8H,7,9H2,(H,18,20,24)
InChIKeyDYCUVTGKAMLXAM-UHFFFAOYSA-N
MW423.20 g/mol
LogP2.58
Rot. Bonds6

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

N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19347257) has the molecular formula C15H12BrFN6O3 and a molecular weight of 423.20 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19347257
Molecular FormulaC15H12BrFN6O3
Molecular Weight423.20 g/mol
Exact Mass422.01
IUPAC NameN-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1ccc([N+](=O)[O-])n1)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C15H12BrFN6O3/c16-12-8-22(7-10-1-3-11(17)4-2-10)20-15(12)18-14(24)9-21-6-5-13(19-21)23(25)26/h1-6,8H,7,9H2,(H,18,20,24)
InChIKeyDYCUVTGKAMLXAM-UHFFFAOYSA-N
XLogP2.58
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.20
LogP ≤ 52.58
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

1-[2-[[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502206
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 19347160
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19392669
N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19521672
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-fluorobenzamide
CID 11154069
2-bromo-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19347171
2-(1-adamantyl)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19347137
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19392670
2-(4-bromo-3-methylpyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 19284549
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 35274674
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19392684
2-(4-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19285191

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide (CID 19347257) is N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is O=C(Cn1ccc([N+](=O)[O-])n1)Nc1nn(Cc2ccc(F)cc2)cc1Br.
What is the InChIKey of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is DYCUVTGKAMLXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN6O3/c16-12-8-22(7-10-1-3-11(17)4-2-10)20-15(12)18-14(24)9-21-6-5-13(19-21)23(25)26/h1-6,8H,7,9H2,(H,18,20,24).
What are the key properties of N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide?
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 423.20 g/mol, XLogP of 2.58, 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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).