4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide

C18H14BrFN4O3 — CID 4684966

IUPAC4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1F
InChIInChI=1S/C18H14BrFN4O3/c1-11-2-7-14(8-16(11)20)21-18(25)13-5-3-12(4-6-13)9-23-10-15(19)17(22-23)24(26)27/h2-8,10H,9H2,1H3,(H,21,25)
InChIKeyYMVCKOCTUIVISU-UHFFFAOYSA-N
MW433.24 g/mol
LogP4.30
Rot. Bonds5

About 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide

4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide (PubChem CID 4684966) has the molecular formula C18H14BrFN4O3 and a molecular weight of 433.24 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide
PubChem CID4684966
Molecular FormulaC18H14BrFN4O3
Molecular Weight433.24 g/mol
Exact Mass432.02
IUPAC Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1F
InChIInChI=1S/C18H14BrFN4O3/c1-11-2-7-14(8-16(11)20)21-18(25)13-5-3-12(4-6-13)9-23-10-15(19)17(22-23)24(26)27/h2-8,10H,9H2,1H3,(H,21,25)
InChIKeyYMVCKOCTUIVISU-UHFFFAOYSA-N
XLogP4.30
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.24
LogP ≤ 54.30
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide?
The IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide (CID 4684966) is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide.
What is the SMILES notation for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide?
The canonical SMILES for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)cc2)cc1F.
What is the InChIKey of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide?
The InChIKey is YMVCKOCTUIVISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrFN4O3/c1-11-2-7-14(8-16(11)20)21-18(25)13-5-3-12(4-6-13)9-23-10-15(19)17(22-23)24(26)27/h2-8,10H,9H2,1H3,(H,21,25).
What are the key properties of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide?
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide has a molecular weight of 433.24 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-(3-fluoro-4-methylphenyl)benzamide is sourced from PubChem (CID 4684966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).