6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one

C21H20N2O4 — CID 157287272

IUPAC6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(C2=NN(C(=O)c3ccc4c(c3)C(=O)CC4)CC2)cc1OC
InChIInChI=1S/C21H20N2O4/c1-26-19-8-6-14(12-20(19)27-2)17-9-10-23(22-17)21(25)15-4-3-13-5-7-18(24)16(13)11-15/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3
InChIKeyBAJNKUPNPSRNHG-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.08
Rot. Bonds4

About 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one

6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one (PubChem CID 157287272) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one
PubChem CID157287272
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one
SMILESCOc1ccc(C2=NN(C(=O)c3ccc4c(c3)C(=O)CC4)CC2)cc1OC
InChIInChI=1S/C21H20N2O4/c1-26-19-8-6-14(12-20(19)27-2)17-9-10-23(22-17)21(25)15-4-3-13-5-7-18(24)16(13)11-15/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3
InChIKeyBAJNKUPNPSRNHG-UHFFFAOYSA-N
XLogP3.08
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 66866495
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 174718033
(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185182
(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 18403673
(4-aminophenyl)-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 11394068
N-[3-[6-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]pyridine-4-carboxamide;hydrochloride
CID 18403713
[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone
CID 10163971
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 71185005
(3-fluorophenyl)-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71203455
N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide
CID 23433342
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-4-[(4-nitrobenzoyl)amino]benzamide
CID 23433311

Frequently Asked Questions

What is the IUPAC name of 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one?
The IUPAC name of 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one (CID 157287272) is 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one is COc1ccc(C2=NN(C(=O)c3ccc4c(c3)C(=O)CC4)CC2)cc1OC.
What is the InChIKey of 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one?
The InChIKey is BAJNKUPNPSRNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-19-8-6-14(12-20(19)27-2)17-9-10-23(22-17)21(25)15-4-3-13-5-7-18(24)16(13)11-15/h3-4,6,8,11-12H,5,7,9-10H2,1-2H3.
What are the key properties of 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one?
6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one has a molecular weight of 364.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 157287272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).