2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone

C21H25N3O3 — CID 59355858

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3ccc(N(C)C)cc3)=N2)cc1OC
InChIInChI=1S/C21H25N3O3/c1-23(2)17-8-6-16(7-9-17)18-11-12-24(22-18)21(25)14-15-5-10-19(26-3)20(13-15)27-4/h5-10,13H,11-12,14H2,1-4H3
InChIKeyMBJADVITZUJXNP-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.95
Rot. Bonds6

About 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 59355858) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID59355858
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CCC(c3ccc(N(C)C)cc3)=N2)cc1OC
InChIInChI=1S/C21H25N3O3/c1-23(2)17-8-6-16(7-9-17)18-11-12-24(22-18)21(25)14-15-5-10-19(26-3)20(13-15)27-4/h5-10,13H,11-12,14H2,1-4H3
InChIKeyMBJADVITZUJXNP-UHFFFAOYSA-N
XLogP2.95
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 59355858) is 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(CC(=O)N2CCC(c3ccc(N(C)C)cc3)=N2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MBJADVITZUJXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-23(2)17-8-6-16(7-9-17)18-11-12-24(22-18)21(25)14-15-5-10-19(26-3)20(13-15)27-4/h5-10,13H,11-12,14H2,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 367.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 59355858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).