2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

C25H29F3N2O4 — CID 3123694

IUPAC2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H29F3N2O4/c1-4-5-6-7-17-8-11-19(12-9-17)24(32)16-22(25(26,27)28)29-30(24)23(31)15-18-10-13-20(33-2)21(14-18)34-3/h8-14,32H,4-7,15-16H2,1-3H3
InChIKeyZGKQCFJKJIEJJJ-UHFFFAOYSA-N
MW478.51 g/mol
LogP4.97
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 3123694) has the molecular formula C25H29F3N2O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
PubChem CID3123694
Molecular FormulaC25H29F3N2O4
Molecular Weight478.51 g/mol
Exact Mass478.21
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
SMILESCCCCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C25H29F3N2O4/c1-4-5-6-7-17-8-11-19(12-9-17)24(32)16-22(25(26,27)28)29-30(24)23(31)15-18-10-13-20(33-2)21(14-18)34-3/h8-14,32H,4-7,15-16H2,1-3H3
InChIKeyZGKQCFJKJIEJJJ-UHFFFAOYSA-N
XLogP4.97
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 7392888
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 25276931
2-(3,4-dimethoxyphenyl)-1-[(5S)-5-hydroxy-3-methyl-5-pyridin-3-yl-4H-pyrazol-1-yl]ethanone
CID 1253171
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-[(3R,3aS,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100000
1-[(3S,3aR,5S)-5-tert-butyl-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 126100003
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
2-(3,4-dimethoxyphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 121018911
(3,4-dimethoxyphenyl)-[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3152029
1-[(5S)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1275752

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone (CID 3123694) is 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is CCCCCc1ccc(C2(O)CC(C(F)(F)F)=NN2C(=O)Cc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is ZGKQCFJKJIEJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O4/c1-4-5-6-7-17-8-11-19(12-9-17)24(32)16-22(25(26,27)28)29-30(24)23(31)15-18-10-13-20(33-2)21(14-18)34-3/h8-14,32H,4-7,15-16H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 478.51 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[5-hydroxy-5-(4-pentylphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 3123694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).