4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole

C16H12BrClN2 — CID 135065624

IUPAC4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole
SMILESCn1nc(-c2ccc(Cl)cc2)c(Br)c1-c1ccccc1
InChIInChI=1S/C16H12BrClN2/c1-20-16(12-5-3-2-4-6-12)14(17)15(19-20)11-7-9-13(18)10-8-11/h2-10H,1H3
InChIKeyBURKJLASJKPLAN-UHFFFAOYSA-N
MW347.64 g/mol
LogP5.17
Rot. Bonds2

About 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole

4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole (PubChem CID 135065624) has the molecular formula C16H12BrClN2 and a molecular weight of 347.64 g/mol. Its IUPAC name is 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole.

Molecular Properties

Compound Name4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole
PubChem CID135065624
Molecular FormulaC16H12BrClN2
Molecular Weight347.64 g/mol
Exact Mass345.99
IUPAC Name4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole
SMILESCn1nc(-c2ccc(Cl)cc2)c(Br)c1-c1ccccc1
InChIInChI=1S/C16H12BrClN2/c1-20-16(12-5-3-2-4-6-12)14(17)15(19-20)11-7-9-13(18)10-8-11/h2-10H,1H3
InChIKeyBURKJLASJKPLAN-UHFFFAOYSA-N
XLogP5.17
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.64
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole?
The IUPAC name of 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole (CID 135065624) is 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole.
What is the SMILES notation for 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole?
The canonical SMILES for 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole is Cn1nc(-c2ccc(Cl)cc2)c(Br)c1-c1ccccc1.
What is the InChIKey of 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole?
The InChIKey is BURKJLASJKPLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClN2/c1-20-16(12-5-3-2-4-6-12)14(17)15(19-20)11-7-9-13(18)10-8-11/h2-10H,1H3.
What are the key properties of 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole?
4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole has a molecular weight of 347.64 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-chlorophenyl)-1-methyl-5-phenylpyrazole is sourced from PubChem (CID 135065624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).