2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C29H35N3O4 — CID 134587004

IUPAC2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(Cc2ccccc2N2CCCC2)n1)C(=O)O
InChIInChI=1S/C29H35N3O4/c1-29(2,28(33)34)35-20-23-18-27(21-10-7-13-25(17-21)36-24-11-8-12-24)32(30-23)19-22-9-3-4-14-26(22)31-15-5-6-16-31/h3-4,7,9-10,13-14,17-18,24H,5-6,8,11-12,15-16,19-20H2,1-2H3,(H,33,34)
InChIKeyWBVSCJDRJWFFCP-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.51
Rot. Bonds10

About 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587004) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587004
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(Cc2ccccc2N2CCCC2)n1)C(=O)O
InChIInChI=1S/C29H35N3O4/c1-29(2,28(33)34)35-20-23-18-27(21-10-7-13-25(17-21)36-24-11-8-12-24)32(30-23)19-22-9-3-4-14-26(22)31-15-5-6-16-31/h3-4,7,9-10,13-14,17-18,24H,5-6,8,11-12,15-16,19-20H2,1-2H3,(H,33,34)
InChIKeyWBVSCJDRJWFFCP-UHFFFAOYSA-N
XLogP5.51
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587161
2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138552988
2-[[5-(3-cyclopropyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587177
(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134603038
3-[3-[[3-(2-carboxypropan-2-yloxymethyl)-5-(3,5-dimethoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]-2-[[5-(3-cyclopropyloxyphenyl)-1-[[2-(dimethylamino)phenyl]methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138553075
2-[[5-(3-cyclopropyloxyphenyl)-1-(1H-indazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587043
methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
CID 171771700
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
(2S)-2-[[3-[[3-(2-carboxybutan-2-yloxymethyl)-5-(3-methoxyphenyl)pyrazol-1-yl]methyl]-2-chlorophenyl]methyl]-4-[1-[[3-[2-carboxy-2-[[5-(3-cyclopropyloxyphenyl)-1-(2-pyrrolidin-1-ylphenyl)pyrazol-3-yl]methoxy]propyl]-2-chlorophenyl]methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]-2-ethylbutanoic acid
CID 138553061
2-[[5-(3-cyclopropyloxyphenyl)-1-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 140877315
3-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-4-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-[(2-ethoxyphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-ethoxy-5-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-ethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[1-[(2-ethoxyphenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 158739914
[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methanol
CID 170793091

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587004) is 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc(-c2cccc(OC3CCC3)c2)n(Cc2ccccc2N2CCCC2)n1)C(=O)O.
What is the InChIKey of 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is WBVSCJDRJWFFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-29(2,28(33)34)35-20-23-18-27(21-10-7-13-25(17-21)36-24-11-8-12-24)32(30-23)19-22-9-3-4-14-26(22)31-15-5-6-16-31/h3-4,7,9-10,13-14,17-18,24H,5-6,8,11-12,15-16,19-20H2,1-2H3,(H,33,34).
What are the key properties of 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 489.62 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).