3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide

C19H17BrClN3O — CID 164628884

IUPAC3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17BrClN3O/c1-22-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)23-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,22,25)
InChIKeyCKKVKGYURJBITH-UHFFFAOYSA-N
MW418.72 g/mol
LogP4.63
Rot. Bonds5

About 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide

3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide (PubChem CID 164628884) has the molecular formula C19H17BrClN3O and a molecular weight of 418.72 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide
PubChem CID164628884
Molecular FormulaC19H17BrClN3O
Molecular Weight418.72 g/mol
Exact Mass417.02
IUPAC Name3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H17BrClN3O/c1-22-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)23-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,22,25)
InChIKeyCKKVKGYURJBITH-UHFFFAOYSA-N
XLogP4.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.72
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide?
The IUPAC name of 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide (CID 164628884) is 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide?
The canonical SMILES for 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide is CNC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide?
The InChIKey is CKKVKGYURJBITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrClN3O/c1-22-18(25)11-4-14-12-24(17-9-5-15(20)6-10-17)23-19(14)13-2-7-16(21)8-3-13/h2-3,5-10,12H,4,11H2,1H3,(H,22,25).
What are the key properties of 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide?
3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide has a molecular weight of 418.72 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)-3-(4-chlorophenyl)pyrazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 164628884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).