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

C27H34N4O6 — CID 93228193

IUPAC2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCN(C(C)=O)CC3)[C@@H](c3ccc(OC)cc3OC)C2)c(OC)c1
InChIInChI=1S/C27H34N4O6/c1-18(32)30-12-10-29(11-13-30)17-27(33)31-24(22-9-7-20(35-3)15-26(22)37-5)16-23(28-31)21-8-6-19(34-2)14-25(21)36-4/h6-9,14-15,24H,10-13,16-17H2,1-5H3/t24-/m1/s1
InChIKeyVGVVYPDNBHNMCI-XMMPIXPASA-N
MW510.59 g/mol
LogP2.56
Rot. Bonds8

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

2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 93228193) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID93228193
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Name2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(=O)CN3CCN(C(C)=O)CC3)[C@@H](c3ccc(OC)cc3OC)C2)c(OC)c1
InChIInChI=1S/C27H34N4O6/c1-18(32)30-12-10-29(11-13-30)17-27(33)31-24(22-9-7-20(35-3)15-26(22)37-5)16-23(28-31)21-8-6-19(34-2)14-25(21)36-4/h6-9,14-15,24H,10-13,16-17H2,1-5H3/t24-/m1/s1
InChIKeyVGVVYPDNBHNMCI-XMMPIXPASA-N
XLogP2.56
TPSA93.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ylethanone
CID 42844870
1-[3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 42682780
2-(4-acetylpiperazin-1-yl)-1-[3-(2,4-dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46030961
ethyl 4-[2-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 46030653
1-[5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031642
1-[5-(2,4-dimethoxyphenyl)-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-ethylpiperazin-1-yl)ethanone
CID 46031267
1-[(3R)-3-(2,4-dimethoxyphenyl)-5-(2,5-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 93229019
1-[(3S)-5-(2,4-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-methylpiperidin-1-yl)ethanone
CID 93230209
1-[(3R)-5-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 93227728
2-(4-acetylpiperazin-1-yl)-1-[(3S)-5-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93229810
2-(4-benzylpiperazin-1-yl)-1-[(3R)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228821
2-(4-benzylpiperazin-1-yl)-1-[(3S)-5-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 93228820

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone (CID 93228193) is 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(=O)CN3CCN(C(C)=O)CC3)[C@@H](c3ccc(OC)cc3OC)C2)c(OC)c1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is VGVVYPDNBHNMCI-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O6/c1-18(32)30-12-10-29(11-13-30)17-27(33)31-24(22-9-7-20(35-3)15-26(22)37-5)16-23(28-31)21-8-6-19(34-2)14-25(21)36-4/h6-9,14-15,24H,10-13,16-17H2,1-5H3/t24-/m1/s1.
What are the key properties of 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone?
2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 510.59 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)-1-[(3R)-3,5-bis(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 93228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).