4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C18H12BrF3N4O3 — CID 1222370

IUPAC4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C18H12BrF3N4O3/c19-15-10-25(24-16(15)26(28)29)9-11-4-6-12(7-5-11)17(27)23-14-3-1-2-13(8-14)18(20,21)22/h1-8,10H,9H2,(H,23,27)
InChIKeyRSBLKEKZSNGRJI-UHFFFAOYSA-N
MW469.22 g/mol
LogP4.87
Rot. Bonds5

About 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 1222370) has the molecular formula C18H12BrF3N4O3 and a molecular weight of 469.22 g/mol. Its IUPAC name is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID1222370
Molecular FormulaC18H12BrF3N4O3
Molecular Weight469.22 g/mol
Exact Mass468.00
IUPAC Name4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1
InChIInChI=1S/C18H12BrF3N4O3/c19-15-10-25(24-16(15)26(28)29)9-11-4-6-12(7-5-11)17(27)23-14-3-1-2-13(8-14)18(20,21)22/h1-8,10H,9H2,(H,23,27)
InChIKeyRSBLKEKZSNGRJI-UHFFFAOYSA-N
XLogP4.87
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.22
LogP ≤ 54.87
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'}

Analyze 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 1222370) is 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)cc1.
What is the InChIKey of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RSBLKEKZSNGRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4O3/c19-15-10-25(24-16(15)26(28)29)9-11-4-6-12(7-5-11)17(27)23-14-3-1-2-13(8-14)18(20,21)22/h1-8,10H,9H2,(H,23,27).
What are the key properties of 4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 469.22 g/mol, XLogP of 4.87, 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-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 1222370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).