3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one

C26H31FN2O5 — CID 161179325

IUPAC3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
SMILESCCOc1cccc(F)c1Cn1nc(COC(C)(C)C(C)=O)cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C26H31FN2O5/c1-7-33-25-10-8-9-23(27)22(25)15-29-24(18-11-20(31-5)14-21(12-18)32-6)13-19(28-29)16-34-26(3,4)17(2)30/h8-14H,7,15-16H2,1-6H3
InChIKeyCNEFFPRSIDIQRU-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.04
Rot. Bonds11

About 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one

3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one (PubChem CID 161179325) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
PubChem CID161179325
Molecular FormulaC26H31FN2O5
Molecular Weight470.54 g/mol
Exact Mass470.22
IUPAC Name3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
SMILESCCOc1cccc(F)c1Cn1nc(COC(C)(C)C(C)=O)cc1-c1cc(OC)cc(OC)c1
InChIInChI=1S/C26H31FN2O5/c1-7-33-25-10-8-9-23(27)22(25)15-29-24(18-11-20(31-5)14-21(12-18)32-6)13-19(28-29)16-34-26(3,4)17(2)30/h8-14H,7,15-16H2,1-6H3
InChIKeyCNEFFPRSIDIQRU-UHFFFAOYSA-N
XLogP5.04
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3,5-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587150
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
(3S)-3-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-3-methylpentan-2-one;(3R)-3-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-3-methylpentan-2-one;3-[[5-(3-methoxyphenyl)-1-(2-propan-2-yloxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-methyl-3-[[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]methoxy]butan-2-one
CID 159219400
3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 161014450
2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136940
2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587136
[2-(3,5-dimethoxyphenoxy)-6-fluorophenyl]methanamine
CID 79517647
2-(2,6-difluorophenyl)-1-[1-[[2-[(3-ethoxyphenyl)methoxy]phenyl]methyl]pyrazol-3-yl]ethanone
CID 58083508
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
CID 134587099
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-[3-(cyclopentylmethoxy)phenyl]pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[1-[(2-chlorophenyl)methyl]-5-[3-(oxan-4-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 155476152
2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 170962152
2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110160895

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one (CID 161179325) is 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one is CCOc1cccc(F)c1Cn1nc(COC(C)(C)C(C)=O)cc1-c1cc(OC)cc(OC)c1.
What is the InChIKey of 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
The InChIKey is CNEFFPRSIDIQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-7-33-25-10-8-9-23(27)22(25)15-29-24(18-11-20(31-5)14-21(12-18)32-6)13-19(28-29)16-34-26(3,4)17(2)30/h8-14H,7,15-16H2,1-6H3.
What are the key properties of 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one has a molecular weight of 470.54 g/mol, XLogP of 5.04, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,5-dimethoxyphenyl)-1-[(2-ethoxy-6-fluorophenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one is sourced from PubChem (CID 161179325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).