6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C31H29Br2N5O2 — CID 4312581

IUPAC6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCN1CCN(CC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)CC2c2ccc(Br)cc2)CC1
InChIInChI=1S/C31H29Br2N5O2/c1-36-13-15-37(16-14-36)19-28(39)38-27(20-7-9-22(32)10-8-20)18-26(35-38)30-29(21-5-3-2-4-6-21)24-17-23(33)11-12-25(24)34-31(30)40/h2-12,17,27H,13-16,18-19H2,1H3,(H,34,40)
InChIKeyDYUQDLLUBTXFML-UHFFFAOYSA-N
MW663.41 g/mol
LogP5.65
Rot. Bonds5

About 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 4312581) has the molecular formula C31H29Br2N5O2 and a molecular weight of 663.41 g/mol. Its IUPAC name is 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID4312581
Molecular FormulaC31H29Br2N5O2
Molecular Weight663.41 g/mol
Exact Mass661.07
IUPAC Name6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCN1CCN(CC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)CC2c2ccc(Br)cc2)CC1
InChIInChI=1S/C31H29Br2N5O2/c1-36-13-15-37(16-14-36)19-28(39)38-27(20-7-9-22(32)10-8-20)18-26(35-38)30-29(21-5-3-2-4-6-21)24-17-23(33)11-12-25(24)34-31(30)40/h2-12,17,27H,13-16,18-19H2,1H3,(H,34,40)
InChIKeyDYUQDLLUBTXFML-UHFFFAOYSA-N
XLogP5.65
TPSA72.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.41
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 4312581) is 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is CN1CCN(CC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)CC2c2ccc(Br)cc2)CC1.
What is the InChIKey of 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is DYUQDLLUBTXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Br2N5O2/c1-36-13-15-37(16-14-36)19-28(39)38-27(20-7-9-22(32)10-8-20)18-26(35-38)30-29(21-5-3-2-4-6-21)24-17-23(33)11-12-25(24)34-31(30)40/h2-12,17,27H,13-16,18-19H2,1H3,(H,34,40).
What are the key properties of 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 663.41 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[3-(4-bromophenyl)-2-[2-(4-methylpiperazin-1-yl)acetyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 4312581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).