(1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone

C17H13BrN2O2 — CID 174513007

IUPAC(1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)c1cc(Br)ccc1O
InChIInChI=1S/C17H13BrN2O2/c18-14-6-7-16(21)15(8-14)17(22)13-9-19-20(11-13)10-12-4-2-1-3-5-12/h1-9,11,21H,10H2
InChIKeyMKTHWUDKLALUOQ-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.63
Rot. Bonds4

About (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone

(1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone (PubChem CID 174513007) has the molecular formula C17H13BrN2O2 and a molecular weight of 357.21 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone
PubChem CID174513007
Molecular FormulaC17H13BrN2O2
Molecular Weight357.21 g/mol
Exact Mass356.02
IUPAC Name(1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)c1cc(Br)ccc1O
InChIInChI=1S/C17H13BrN2O2/c18-14-6-7-16(21)15(8-14)17(22)13-9-19-20(11-13)10-12-4-2-1-3-5-12/h1-9,11,21H,10H2
InChIKeyMKTHWUDKLALUOQ-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Fluoro-2-hydroxyphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
CID 854139
2-Hydroxyphenyl 1-phenyl-1H-pyrazol-4-yl ketone
CID 688697
(5-Bromo-2-hydroxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)ketone
CID 688693
(2-hydroxyphenyl)[1-(4-methylphenyl)-1H-pyrazol-4-yl]methanone
CID 1481829
[1-(3-fluorophenyl)-1H-pyrazol-4-yl](2-hydroxyphenyl)methanone
CID 1482067
(2-hydroxy-5-methylphenyl)(1-phenyl-1H-pyrazol-4-yl)methanone
CID 688698
[1-(2-Fluorobenzoyl)pyrazol-4-yl]-(2-hydroxyphenyl)methanone
CID 4827601
[4-(2-Hydroxybenzoyl)pyrazol-1-yl]-phenylmethanone
CID 3914259
[4-(2-Hydroxybenzoyl)pyrazol-1-yl]-(4-hydroxyphenyl)methanone
CID 2537626
[1-(3,4-Difluorophenyl)-1H-pyrazol-4-yl](5-fluoro-2-hydroxyphenyl)methanone
CID 46933239
[1-(3,4-Difluorophenyl)pyrazol-4-yl]-(2-hydroxyphenyl)methanone
CID 46933240
(5-Bromo-2-hydroxy-phenyl)-[1-(3,4-difluorophenyl)pyrazol-4-yl]methanone
CID 49866081

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone (CID 174513007) is (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone is O=C(c1cnn(Cc2ccccc2)c1)c1cc(Br)ccc1O.
What is the InChIKey of (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone?
The InChIKey is MKTHWUDKLALUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2/c18-14-6-7-16(21)15(8-14)17(22)13-9-19-20(11-13)10-12-4-2-1-3-5-12/h1-9,11,21H,10H2.
What are the key properties of (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone?
(1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone has a molecular weight of 357.21 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-(5-bromo-2-hydroxyphenyl)methanone is sourced from PubChem (CID 174513007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).