(2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone

C17H13BrN2O — CID 107331774

IUPAC(2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone
SMILESCc1ccc(C(=O)c2ccnn2-c2ccccc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O/c1-12-7-8-14(15(18)11-12)17(21)16-9-10-19-20(16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyBQXLRYLSUHHDAE-UHFFFAOYSA-N
MW341.21 g/mol
LogP4.17
Rot. Bonds3

About (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone

(2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone (PubChem CID 107331774) has the molecular formula C17H13BrN2O and a molecular weight of 341.21 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone
PubChem CID107331774
Molecular FormulaC17H13BrN2O
Molecular Weight341.21 g/mol
Exact Mass340.02
IUPAC Name(2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone
SMILESCc1ccc(C(=O)c2ccnn2-c2ccccc2)c(Br)c1
InChIInChI=1S/C17H13BrN2O/c1-12-7-8-14(15(18)11-12)17(21)16-9-10-19-20(16)13-5-3-2-4-6-13/h2-11H,1H3
InChIKeyBQXLRYLSUHHDAE-UHFFFAOYSA-N
XLogP4.17
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-dimethylphenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107331815
(2-methylsulfanylphenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107331845
(5-chloro-2-fluorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330252
(2-chloro-4-methylphenyl)-(3-phenyltriazol-4-yl)methanone
CID 106865176
(2-bromophenyl)-(3-phenyltriazol-4-yl)methanone
CID 114685691
(3,5-difluorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330104
(2-methylpyrimidin-4-yl)-(2-phenylpyrazol-3-yl)methanone
CID 107330211
(2-phenylpyrazol-3-yl)-pyridin-2-ylmethanone
CID 107330077
(3,4-dichlorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330203
(1-methylimidazol-4-yl)-(2-phenylpyrazol-3-yl)methanone
CID 107977650
(3-iodophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107331809
2-bromo-4-methylbenzoic acid;ethane
CID 143170535

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone?
The IUPAC name of (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone (CID 107331774) is (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone.
What is the SMILES notation for (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone?
The canonical SMILES for (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone is Cc1ccc(C(=O)c2ccnn2-c2ccccc2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone?
The InChIKey is BQXLRYLSUHHDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O/c1-12-7-8-14(15(18)11-12)17(21)16-9-10-19-20(16)13-5-3-2-4-6-13/h2-11H,1H3.
What are the key properties of (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone?
(2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone has a molecular weight of 341.21 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl)-(2-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 107331774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).