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

C25H32N4O3 — CID 155569579

IUPAC1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN1CCN(c2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)cc2)CC1
InChIInChI=1S/C25H32N4O3/c1-5-27-12-14-28(15-13-27)21-9-6-19(7-10-21)23-17-22(26-29(23)18(2)30)20-8-11-24(31-3)25(16-20)32-4/h6-11,16,23H,5,12-15,17H2,1-4H3
InChIKeyXMSNTYCPGOOWCF-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.54
Rot. Bonds6

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

1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 155569579) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID155569579
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCCN1CCN(c2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)cc2)CC1
InChIInChI=1S/C25H32N4O3/c1-5-27-12-14-28(15-13-27)21-9-6-19(7-10-21)23-17-22(26-29(23)18(2)30)20-8-11-24(31-3)25(16-20)32-4/h6-11,16,23H,5,12-15,17H2,1-4H3
InChIKeyXMSNTYCPGOOWCF-UHFFFAOYSA-N
XLogP3.54
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 155569579) is 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is CCN1CCN(c2ccc(C3CC(c4ccc(OC)c(OC)c4)=NN3C(C)=O)cc2)CC1.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XMSNTYCPGOOWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-5-27-12-14-28(15-13-27)21-9-6-19(7-10-21)23-17-22(26-29(23)18(2)30)20-8-11-24(31-3)25(16-20)32-4/h6-11,16,23H,5,12-15,17H2,1-4H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 155569579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).