(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

C27H31N3O4 — CID 134603038

IUPAC(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-3-27(2,26(31)32)33-18-20-17-25(19-8-6-9-22(16-19)34-21-12-13-21)30(28-20)24-11-5-4-10-23(24)29-14-7-15-29/h4-6,8-11,16-17,21H,3,7,12-15,18H2,1-2H3,(H,31,32)/t27-/m1/s1
InChIKeyOCQXTRMPQSQDAK-HHHXNRCGSA-N
MW461.56 g/mol
LogP5.06
Rot. Bonds10

About (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 134603038) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID134603038
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O
InChIInChI=1S/C27H31N3O4/c1-3-27(2,26(31)32)33-18-20-17-25(19-8-6-9-22(16-19)34-21-12-13-21)30(28-20)24-11-5-4-10-23(24)29-14-7-15-29/h4-6,8-11,16-17,21H,3,7,12-15,18H2,1-2H3,(H,31,32)/t27-/m1/s1
InChIKeyOCQXTRMPQSQDAK-HHHXNRCGSA-N
XLogP5.06
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
CID 171771700
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587161
2-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587093
2-[[5-(3-cyclopropyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587177
[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methanol
CID 170793091
2-[[1-(2-bromophenyl)-5-(3-cyclobutyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 138552988
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587075
(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-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
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
2-[[5-(3-cyclopropyloxyphenyl)-1-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 140877315

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 134603038) is (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CC[C@@](C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2N2CCC2)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is OCQXTRMPQSQDAK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-27(2,26(31)32)33-18-20-17-25(19-8-6-9-22(16-19)34-21-12-13-21)30(28-20)24-11-5-4-10-23(24)29-14-7-15-29/h4-6,8-11,16-17,21H,3,7,12-15,18H2,1-2H3,(H,31,32)/t27-/m1/s1.
What are the key properties of (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 461.56 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 134603038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).