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

C25H31N3O3 — CID 155517972

IUPAC1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCC(C)CC4)cc3)C2)cc1OC
InChIInChI=1S/C25H31N3O3/c1-17-11-13-27(14-12-17)21-8-5-19(6-9-21)23-16-22(26-28(23)18(2)29)20-7-10-24(30-3)25(15-20)31-4/h5-10,15,17,23H,11-14,16H2,1-4H3
InChIKeyDMPXKVRBWCJZLR-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.64
Rot. Bonds5

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

1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 155517972) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID155517972
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCC(C)CC4)cc3)C2)cc1OC
InChIInChI=1S/C25H31N3O3/c1-17-11-13-27(14-12-17)21-8-5-19(6-9-21)23-16-22(26-28(23)18(2)29)20-7-10-24(30-3)25(15-20)31-4/h5-10,15,17,23H,11-14,16H2,1-4H3
InChIKeyDMPXKVRBWCJZLR-UHFFFAOYSA-N
XLogP4.64
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 155517972) is 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCC(C)CC4)cc3)C2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is DMPXKVRBWCJZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17-11-13-27(14-12-17)21-8-5-19(6-9-21)23-16-22(26-28(23)18(2)29)20-7-10-24(30-3)25(15-20)31-4/h5-10,15,17,23H,11-14,16H2,1-4H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 421.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperidin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 155517972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).