bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone

C31H20Br2N4O3 — CID 136656546

IUPACbis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cc(Br)ccc1O)c1cn(-c2ccccc2)nc1-c1cc(Br)ccc1O
InChIInChI=1S/C31H20Br2N4O3/c32-19-11-13-27(38)23(15-19)29-25(17-36(34-29)21-7-3-1-4-8-21)31(40)26-18-37(22-9-5-2-6-10-22)35-30(26)24-16-20(33)12-14-28(24)39/h1-18,38-39H
InChIKeyBLQICODRTBVSAO-UHFFFAOYSA-N
MW656.33 g/mol
LogP7.56
Rot. Bonds6

About bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone

bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 136656546) has the molecular formula C31H20Br2N4O3 and a molecular weight of 656.33 g/mol. Its IUPAC name is bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Namebis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID136656546
Molecular FormulaC31H20Br2N4O3
Molecular Weight656.33 g/mol
Exact Mass653.99
IUPAC Namebis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESO=C(c1cn(-c2ccccc2)nc1-c1cc(Br)ccc1O)c1cn(-c2ccccc2)nc1-c1cc(Br)ccc1O
InChIInChI=1S/C31H20Br2N4O3/c32-19-11-13-27(38)23(15-19)29-25(17-36(34-29)21-7-3-1-4-8-21)31(40)26-18-37(22-9-5-2-6-10-22)35-30(26)24-16-20(33)12-14-28(24)39/h1-18,38-39H
InChIKeyBLQICODRTBVSAO-UHFFFAOYSA-N
XLogP7.56
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.33
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-bromophenyl)-1-phenylpyrazol-4-ol
CID 99938057
3-(4-bromophenyl)-N-(4-hydroxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 178135055
3-(4-bromophenyl)-N,1-diphenylpyrazole-4-carboxamide
CID 1339749
1-(4-bromophenyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 155816499
1-(3-bromophenyl)-3-pyridin-2-ylpyrazole-4-carboxylic acid
CID 43542706
3-(4-bromo-2-fluorophenyl)-1-phenylpyrazol-4-amine
CID 83216844
1-[4-benzoyl-1-(3-bromophenyl)pyrazol-3-yl]ethanone
CID 1214642
3-(4-bromophenyl)-N-phenacyl-1-phenylpyrazole-4-carboxamide
CID 1068304
[1-(4-chlorophenyl)-3-phenylpyrazol-4-yl]-phenylmethanone
CID 12737865
2-(1,3-diphenylpyrazol-4-yl)prop-2-enoic acid
CID 69067763
3-(3-bromophenyl)-1-phenyl-N-(1,3-thiazol-2-yl)pyrazole-4-carboxamide
CID 1287471
3-(2-oxochromen-3-yl)-1-phenylpyrazole-4-carboxylate
CID 2333871

Frequently Asked Questions

What is the IUPAC name of bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone (CID 136656546) is bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone is O=C(c1cn(-c2ccccc2)nc1-c1cc(Br)ccc1O)c1cn(-c2ccccc2)nc1-c1cc(Br)ccc1O.
What is the InChIKey of bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is BLQICODRTBVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2N4O3/c32-19-11-13-27(38)23(15-19)29-25(17-36(34-29)21-7-3-1-4-8-21)31(40)26-18-37(22-9-5-2-6-10-22)35-30(26)24-16-20(33)12-14-28(24)39/h1-18,38-39H.
What are the key properties of bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone?
bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 656.33 g/mol, XLogP of 7.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(5-bromo-2-hydroxyphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 136656546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).