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

C24H30N4O3 — CID 155562037

IUPAC1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(C)CC4)cc3)C2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-17(29)28-22(16-21(25-28)19-7-10-23(30-3)24(15-19)31-4)18-5-8-20(9-6-18)27-13-11-26(2)12-14-27/h5-10,15,22H,11-14,16H2,1-4H3
InChIKeyWQEXQLNOSVQQKJ-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.15
Rot. Bonds5

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

1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 155562037) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID155562037
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(C)CC4)cc3)C2)cc1OC
InChIInChI=1S/C24H30N4O3/c1-17(29)28-22(16-21(25-28)19-7-10-23(30-3)24(15-19)31-4)18-5-8-20(9-6-18)27-13-11-26(2)12-14-27/h5-10,15,22H,11-14,16H2,1-4H3
InChIKeyWQEXQLNOSVQQKJ-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.15
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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Related Compounds

Bay-1238097
CID 118237331
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CID 10428730
Benafentrine
CID 3084603
3-(3,4-Dimethoxyphenyl)-5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazole
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CID 11109680
2-[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]-N-[4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenyl]acetamide
CID 9806981
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-phenyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 44318686
4-(3,4-Dimethoxyphenyl)-2-phenyl-5,6,7,8-tetrahydrophthalazin-1-one
CID 11783406
4-(3,4-Dimethoxybenzylideneamino)antipyrine
CID 1101245
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 3122025
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 3160405

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone (CID 155562037) is 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C(c3ccc(N4CCN(C)CC4)cc3)C2)cc1OC.
What is the InChIKey of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is WQEXQLNOSVQQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-17(29)28-22(16-21(25-28)19-7-10-23(30-3)24(15-19)31-4)18-5-8-20(9-6-18)27-13-11-26(2)12-14-27/h5-10,15,22H,11-14,16H2,1-4H3.
What are the key properties of 1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(3,4-dimethoxyphenyl)-3-[4-(4-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 3.15, 5 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-methylpiperazin-1-yl)phenyl]-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 155562037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).