3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

C19H17BrFN3O — CID 3477880

IUPAC3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrFN3O/c1-12-18(22-19(25)15-4-3-5-16(20)10-15)13(2)24(23-12)11-14-6-8-17(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyPDKYIRDINRRHRX-UHFFFAOYSA-N
MW402.27 g/mol
LogP4.70
Rot. Bonds4

About 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide

3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (PubChem CID 3477880) has the molecular formula C19H17BrFN3O and a molecular weight of 402.27 g/mol. Its IUPAC name is 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
PubChem CID3477880
Molecular FormulaC19H17BrFN3O
Molecular Weight402.27 g/mol
Exact Mass401.05
IUPAC Name3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccc(Br)c1
InChIInChI=1S/C19H17BrFN3O/c1-12-18(22-19(25)15-4-3-5-16(20)10-15)13(2)24(23-12)11-14-6-8-17(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,25)
InChIKeyPDKYIRDINRRHRX-UHFFFAOYSA-N
XLogP4.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The IUPAC name of 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide (CID 3477880) is 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The canonical SMILES for 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
The InChIKey is PDKYIRDINRRHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrFN3O/c1-12-18(22-19(25)15-4-3-5-16(20)10-15)13(2)24(23-12)11-14-6-8-17(21)9-7-14/h3-10H,11H2,1-2H3,(H,22,25).
What are the key properties of 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide?
3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide has a molecular weight of 402.27 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide is sourced from PubChem (CID 3477880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).