3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one

C25H29ClN2O3 — CID 161014450

IUPAC3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)OCc1cc(-c2cccc(OCC(C)C)c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H29ClN2O3/c1-17(2)15-30-21-10-8-9-19(13-21)24-14-20(16-31-25(4,5)18(3)29)27-28(24)23-12-7-6-11-22(23)26/h6-14,17H,15-16H2,1-5H3
InChIKeyOBQYVISDLQRPOI-UHFFFAOYSA-N
MW440.97 g/mol
LogP6.11
Rot. Bonds9

About 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one

3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one (PubChem CID 161014450) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
PubChem CID161014450
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Name3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)OCc1cc(-c2cccc(OCC(C)C)c2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C25H29ClN2O3/c1-17(2)15-30-21-10-8-9-19(13-21)24-14-20(16-31-25(4,5)18(3)29)27-28(24)23-12-7-6-11-22(23)26/h6-14,17H,15-16H2,1-5H3
InChIKeyOBQYVISDLQRPOI-UHFFFAOYSA-N
XLogP6.11
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.97
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587145
(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
2-[[1-[[3-(dimethylamino)phenyl]methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587136
2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134602931
2-[[1-(2-chlorophenyl)-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587041
2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138552988
3-[[1-[2-(azetidin-1-yl)-4-fluorophenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[1-(2-bromophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[1-(2-chlorophenyl)-5-(3,5-diethoxyphenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(2,4-dichlorophenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(2,5-dichlorophenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(2-fluorophenyl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 159796819
2-[[1-[(3-methoxyphenyl)methyl]-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136940
2-[[1-(2-fluorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136789
2-[[5-(3-cyclopropyloxyphenyl)-1-(1H-indazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587043
(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587129
[3-[3-(2-methylpropoxy)phenyl]phenyl] acetate
CID 91802880

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one (CID 161014450) is 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one is CC(=O)C(C)(C)OCc1cc(-c2cccc(OCC(C)C)c2)n(-c2ccccc2Cl)n1.
What is the InChIKey of 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
The InChIKey is OBQYVISDLQRPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-17(2)15-30-21-10-8-9-19(13-21)24-14-20(16-31-25(4,5)18(3)29)27-28(24)23-12-7-6-11-22(23)26/h6-14,17H,15-16H2,1-5H3.
What are the key properties of 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one?
3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one has a molecular weight of 440.97 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one is sourced from PubChem (CID 161014450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).