1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone

C24H30N4O2 — CID 46030915

IUPAC1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCNCC2C)cc1
InChIInChI=1S/C24H30N4O2/c1-3-30-21-11-9-20(10-12-21)23-15-22(19-7-5-4-6-8-19)26-28(23)24(29)17-27-14-13-25-16-18(27)2/h4-12,18,23,25H,3,13-17H2,1-2H3
InChIKeyGTCQPWNGQGVJMQ-UHFFFAOYSA-N
MW406.53 g/mol
LogP3.06
Rot. Bonds6

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

1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone (PubChem CID 46030915) has the molecular formula C24H30N4O2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone
PubChem CID46030915
Molecular FormulaC24H30N4O2
Molecular Weight406.53 g/mol
Exact Mass406.24
IUPAC Name1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone
SMILESCCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCNCC2C)cc1
InChIInChI=1S/C24H30N4O2/c1-3-30-21-11-9-20(10-12-21)23-15-22(19-7-5-4-6-8-19)26-28(23)24(29)17-27-14-13-25-16-18(27)2/h4-12,18,23,25H,3,13-17H2,1-2H3
InChIKeyGTCQPWNGQGVJMQ-UHFFFAOYSA-N
XLogP3.06
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone (CID 46030915) is 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone is CCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)CN2CCNCC2C)cc1.
What is the InChIKey of 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone?
The InChIKey is GTCQPWNGQGVJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2/c1-3-30-21-11-9-20(10-12-21)23-15-22(19-7-5-4-6-8-19)26-28(23)24(29)17-27-14-13-25-16-18(27)2/h4-12,18,23,25H,3,13-17H2,1-2H3.
What are the key properties of 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone?
1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone has a molecular weight of 406.53 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-(2-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 46030915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).