6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one

C26H20ClN3O — CID 135468918

IUPAC6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NNC(C=Cc2ccccc2)C1
InChIInChI=1S/C26H20ClN3O/c27-19-12-14-22-21(15-19)24(18-9-5-2-6-10-18)25(26(31)28-22)23-16-20(29-30-23)13-11-17-7-3-1-4-8-17/h1-15,20,29H,16H2,(H,28,31)
InChIKeyJECFLWYVNMSGND-UHFFFAOYSA-N
MW425.92 g/mol
LogP5.63
Rot. Bonds4

About 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one

6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one (PubChem CID 135468918) has the molecular formula C26H20ClN3O and a molecular weight of 425.92 g/mol. Its IUPAC name is 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one
PubChem CID135468918
Molecular FormulaC26H20ClN3O
Molecular Weight425.92 g/mol
Exact Mass425.13
IUPAC Name6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one
SMILESO=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NNC(C=Cc2ccccc2)C1
InChIInChI=1S/C26H20ClN3O/c27-19-12-14-22-21(15-19)24(18-9-5-2-6-10-18)25(26(31)28-22)23-16-20(29-30-23)13-11-17-7-3-1-4-8-17/h1-15,20,29H,16H2,(H,28,31)
InChIKeyJECFLWYVNMSGND-UHFFFAOYSA-N
XLogP5.63
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one (CID 135468918) is 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one is O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NNC(C=Cc2ccccc2)C1.
What is the InChIKey of 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one?
The InChIKey is JECFLWYVNMSGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O/c27-19-12-14-22-21(15-19)24(18-9-5-2-6-10-18)25(26(31)28-22)23-16-20(29-30-23)13-11-17-7-3-1-4-8-17/h1-15,20,29H,16H2,(H,28,31).
What are the key properties of 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one?
6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one has a molecular weight of 425.92 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-3-[5-(2-phenylethenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1H-quinolin-2-one is sourced from PubChem (CID 135468918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).