2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone

C25H29FN4O4 — CID 46030961

IUPAC2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(C(C)=O)CC2)c(OC)c1
InChIInChI=1S/C25H29FN4O4/c1-17(31)29-12-10-28(11-13-29)16-25(32)30-23(21-9-8-20(33-2)14-24(21)34-3)15-22(27-30)18-4-6-19(26)7-5-18/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyLFTMIMMWJGJRCO-UHFFFAOYSA-N
MW468.53 g/mol
LogP2.68
Rot. Bonds6

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

2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 46030961) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID46030961
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(C(C)=O)CC2)c(OC)c1
InChIInChI=1S/C25H29FN4O4/c1-17(31)29-12-10-28(11-13-29)16-25(32)30-23(21-9-8-20(33-2)14-24(21)34-3)15-22(27-30)18-4-6-19(26)7-5-18/h4-9,14,23H,10-13,15-16H2,1-3H3
InChIKeyLFTMIMMWJGJRCO-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzylpiperazin-1-yl)-1-[(3S)-3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228774
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 46030500
2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228193
2-(4-acetylpiperazin-1-yl)-1-[5-(4-fluorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46029892
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 93228797
2-(4-benzylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42844881
2-(4-acetylpiperazin-1-yl)-1-[(3R)-5-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226900
1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-[methyl-(1-methylpiperidin-4-yl)amino]ethanone
CID 42844963
ethyl 4-[2-[(3S)-3-(2,4-dimethoxyphenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 93227783
2-(4-benzylpiperazin-1-yl)-1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(3,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228803
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844870
2-(4-ethylpiperazin-1-yl)-1-[(3S)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93226831

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 46030961) is 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3ccc(F)cc3)=NN2C(=O)CN2CCN(C(C)=O)CC2)c(OC)c1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is LFTMIMMWJGJRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-17(31)29-12-10-28(11-13-29)16-25(32)30-23(21-9-8-20(33-2)14-24(21)34-3)15-22(27-30)18-4-6-19(26)7-5-18/h4-9,14,23H,10-13,15-16H2,1-3H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 468.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 46030961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).