4-bromo-1-methyl-3,5-diphenylpyrazole

C16H13BrN2 — CID 21398051

IUPAC4-bromo-1-methyl-3,5-diphenylpyrazole
SMILESCn1nc(-c2ccccc2)c(Br)c1-c1ccccc1
InChIInChI=1S/C16H13BrN2/c1-19-16(13-10-6-3-7-11-13)14(17)15(18-19)12-8-4-2-5-9-12/h2-11H,1H3
InChIKeyGXKVWZMANZAKTM-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.52
Rot. Bonds2

About 4-bromo-1-methyl-3,5-diphenylpyrazole

4-bromo-1-methyl-3,5-diphenylpyrazole (PubChem CID 21398051) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-bromo-1-methyl-3,5-diphenylpyrazole.

Molecular Properties

Compound Name4-bromo-1-methyl-3,5-diphenylpyrazole
PubChem CID21398051
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name4-bromo-1-methyl-3,5-diphenylpyrazole
SMILESCn1nc(-c2ccccc2)c(Br)c1-c1ccccc1
InChIInChI=1S/C16H13BrN2/c1-19-16(13-10-6-3-7-11-13)14(17)15(18-19)12-8-4-2-5-9-12/h2-11H,1H3
InChIKeyGXKVWZMANZAKTM-UHFFFAOYSA-N
XLogP4.52
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3,5-diphenylpyrazole?
The IUPAC name of 4-bromo-1-methyl-3,5-diphenylpyrazole (CID 21398051) is 4-bromo-1-methyl-3,5-diphenylpyrazole.
What is the SMILES notation for 4-bromo-1-methyl-3,5-diphenylpyrazole?
The canonical SMILES for 4-bromo-1-methyl-3,5-diphenylpyrazole is Cn1nc(-c2ccccc2)c(Br)c1-c1ccccc1.
What is the InChIKey of 4-bromo-1-methyl-3,5-diphenylpyrazole?
The InChIKey is GXKVWZMANZAKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c1-19-16(13-10-6-3-7-11-13)14(17)15(18-19)12-8-4-2-5-9-12/h2-11H,1H3.
What are the key properties of 4-bromo-1-methyl-3,5-diphenylpyrazole?
4-bromo-1-methyl-3,5-diphenylpyrazole has a molecular weight of 313.20 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3,5-diphenylpyrazole is sourced from PubChem (CID 21398051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).