(4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone

C17H13BrN2O2 — CID 1311881

IUPAC(4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone
SMILESCc1ccc(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C17H13BrN2O2/c1-10-2-7-13(15(21)8-10)16-14(9-19-20-16)17(22)11-3-5-12(18)6-4-11/h2-9,21H,1H3,(H,19,20)
InChIKeyHWABFGAPUKUDGV-UHFFFAOYSA-N
MW357.21 g/mol
LogP4.08
Rot. Bonds3

About (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone

(4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 1311881) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone
PubChem CID1311881
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone
SMILESCc1ccc(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c(O)c1
InChIInChI=1S/C17H13BrN2O2/c1-10-2-7-13(15(21)8-10)16-14(9-19-20-16)17(22)11-3-5-12(18)6-4-11/h2-9,21H,1H3,(H,19,20)
InChIKeyHWABFGAPUKUDGV-UHFFFAOYSA-N
XLogP4.08
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone (CID 1311881) is (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone is Cc1ccc(-c2[nH]ncc2C(=O)c2ccc(Br)cc2)c(O)c1.
What is the InChIKey of (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is HWABFGAPUKUDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c1-10-2-7-13(15(21)8-10)16-14(9-19-20-16)17(22)11-3-5-12(18)6-4-11/h2-9,21H,1H3,(H,19,20).
What are the key properties of (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone?
(4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 357.21 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[5-(2-hydroxy-4-methylphenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 1311881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).