1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

C22H21ClN2O3 — CID 16585107

IUPAC1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(C2CC(=O)c3c(C)nn(-c4ccc(Cl)cc4)c3C2)cc1OC
InChIInChI=1S/C22H21ClN2O3/c1-13-22-18(25(24-13)17-7-5-16(23)6-8-17)10-15(11-19(22)26)14-4-9-20(27-2)21(12-14)28-3/h4-9,12,15H,10-11H2,1-3H3
InChIKeyYXVZNLJSVUXVTF-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.76
Rot. Bonds4

About 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one

1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 16585107) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID16585107
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC Name1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCOc1ccc(C2CC(=O)c3c(C)nn(-c4ccc(Cl)cc4)c3C2)cc1OC
InChIInChI=1S/C22H21ClN2O3/c1-13-22-18(25(24-13)17-7-5-16(23)6-8-17)10-15(11-19(22)26)14-4-9-20(27-2)21(12-14)28-3/h4-9,12,15H,10-11H2,1-3H3
InChIKeyYXVZNLJSVUXVTF-UHFFFAOYSA-N
XLogP4.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6R)-6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101050
(6S)-1-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41455676
(6R)-6-(3,4-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41285980
1-(4-chlorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-indazol-4-one
CID 17228188
(6S)-3-methyl-1-(4-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 29101008
(6R)-6-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 29101048
(6S)-3-methyl-1-(3-methylphenyl)-6-(3,4,5-trimethoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 29100926
(6S)-1-(4,6-dimethylpyrimidin-2-yl)-6-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one
CID 41387110
6-(3,4-dimethoxyphenyl)-1-(4-methoxyphenyl)-6,7-dihydro-5H-indazol-4-one
CID 17228245
6-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-2-methyl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66503619
1-(3-chloro-4-methylphenyl)-4-(3,4-dimethoxyphenyl)piperidine-2,6-dione
CID 50774121
(6R,9R)-2-amino-9-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135913341

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one (CID 16585107) is 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is COc1ccc(C2CC(=O)c3c(C)nn(-c4ccc(Cl)cc4)c3C2)cc1OC.
What is the InChIKey of 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is YXVZNLJSVUXVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-13-22-18(25(24-13)17-7-5-16(23)6-8-17)10-15(11-19(22)26)14-4-9-20(27-2)21(12-14)28-3/h4-9,12,15H,10-11H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one?
1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 396.87 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-(3,4-dimethoxyphenyl)-3-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 16585107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).