2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one

C31H22Br2N4O2 — CID 19578495

IUPAC2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(Cc2c(-c3ccccc3)[nH]n(-c3cccc(Br)c3)c2=O)c(-c2ccccc2)[nH]n1-c1cccc(Br)c1
InChIInChI=1S/C31H22Br2N4O2/c32-22-13-7-15-24(17-22)36-30(38)26(28(34-36)20-9-3-1-4-10-20)19-27-29(21-11-5-2-6-12-21)35-37(31(27)39)25-16-8-14-23(33)18-25/h1-18,34-35H,19H2
InChIKeyDKJWZQXTNFLCID-UHFFFAOYSA-N
MW642.35 g/mol
LogP7.09
Rot. Bonds6

About 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one

2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 19578495) has the molecular formula C31H22Br2N4O2 and a molecular weight of 642.35 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one
PubChem CID19578495
Molecular FormulaC31H22Br2N4O2
Molecular Weight642.35 g/mol
Exact Mass640.01
IUPAC Name2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one
SMILESO=c1c(Cc2c(-c3ccccc3)[nH]n(-c3cccc(Br)c3)c2=O)c(-c2ccccc2)[nH]n1-c1cccc(Br)c1
InChIInChI=1S/C31H22Br2N4O2/c32-22-13-7-15-24(17-22)36-30(38)26(28(34-36)20-9-3-1-4-10-20)19-27-29(21-11-5-2-6-12-21)35-37(31(27)39)25-16-8-14-23(33)18-25/h1-18,34-35H,19H2
InChIKeyDKJWZQXTNFLCID-UHFFFAOYSA-N
XLogP7.09
TPSA75.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.35
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one (CID 19578495) is 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one is O=c1c(Cc2c(-c3ccccc3)[nH]n(-c3cccc(Br)c3)c2=O)c(-c2ccccc2)[nH]n1-c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is DKJWZQXTNFLCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br2N4O2/c32-22-13-7-15-24(17-22)36-30(38)26(28(34-36)20-9-3-1-4-10-20)19-27-29(21-11-5-2-6-12-21)35-37(31(27)39)25-16-8-14-23(33)18-25/h1-18,34-35H,19H2.
What are the key properties of 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one?
2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 642.35 g/mol, XLogP of 7.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-[[2-(3-bromophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]methyl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 19578495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).