[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

C18H18N2O3 — CID 66866495

IUPAC[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C18H18N2O3/c1-22-16-9-8-14(12-17(16)23-2)15-10-11-20(19-15)18(21)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyRTXIZJDLYHBZRN-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.95
Rot. Bonds4

About [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone

[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (PubChem CID 66866495) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
PubChem CID66866495
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C18H18N2O3/c1-22-16-9-8-14(12-17(16)23-2)15-10-11-20(19-15)18(21)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
InChIKeyRTXIZJDLYHBZRN-UHFFFAOYSA-N
XLogP2.95
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 174718033
(4-chloro-3-fluorophenyl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185011
6-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazole-2-carbonyl]-2,3-dihydroinden-1-one
CID 157287272
(7-chloro-1,3-benzodioxol-5-yl)-[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71185182
N-[3-[6-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]pyridine-4-carboxamide;hydrochloride
CID 18403713
(4-aminophenyl)-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 11394068
(4-aminophenyl)-[6-[4-methoxy-3-(trifluoromethoxy)phenyl]-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 18403673
[(3R)-3,5-bis(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 41068474
(3-fluorophenyl)-[5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 71203455
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 71185005
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766734
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740

Frequently Asked Questions

What is the IUPAC name of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The IUPAC name of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone (CID 66866495) is [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone.
What is the SMILES notation for [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The canonical SMILES for [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is COc1ccc(C2=NN(C(=O)c3ccccc3)CC2)cc1OC.
What is the InChIKey of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
The InChIKey is RTXIZJDLYHBZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-22-16-9-8-14(12-17(16)23-2)15-10-11-20(19-15)18(21)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone?
[5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone has a molecular weight of 310.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone is sourced from PubChem (CID 66866495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).