6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C28H24ClN3O3 — CID 4246127

IUPAC6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(OC)cc1
InChIInChI=1S/C28H24ClN3O3/c1-3-25(33)32-24(17-9-12-20(35-2)13-10-17)16-23(31-32)27-26(18-7-5-4-6-8-18)21-15-19(29)11-14-22(21)30-28(27)34/h4-15,24H,3,16H2,1-2H3,(H,30,34)
InChIKeyLAVOKBSCOSIGER-UHFFFAOYSA-N
MW485.97 g/mol
LogP5.94
Rot. Bonds5

About 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 4246127) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
PubChem CID4246127
Molecular FormulaC28H24ClN3O3
Molecular Weight485.97 g/mol
Exact Mass485.15
IUPAC Name6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
SMILESCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(OC)cc1
InChIInChI=1S/C28H24ClN3O3/c1-3-25(33)32-24(17-9-12-20(35-2)13-10-17)16-23(31-32)27-26(18-7-5-4-6-8-18)21-15-19(29)11-14-22(21)30-28(27)34/h4-15,24H,3,16H2,1-2H3,(H,30,34)
InChIKeyLAVOKBSCOSIGER-UHFFFAOYSA-N
XLogP5.94
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.97
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 4246127) is 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(OC)cc1.
What is the InChIKey of 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is LAVOKBSCOSIGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-3-25(33)32-24(17-9-12-20(35-2)13-10-17)16-23(31-32)27-26(18-7-5-4-6-8-18)21-15-19(29)11-14-22(21)30-28(27)34/h4-15,24H,3,16H2,1-2H3,(H,30,34).
What are the key properties of 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 485.97 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(4-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 4246127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).