(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

C28H34N4O4 — CID 134587129

IUPAC(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCC[C@@](C)(OCc1cc(-c2cccc(OCC(C)(C)C)c2)n(-c2cccc3cnn(C)c23)n1)C(=O)O
InChIInChI=1S/C28H34N4O4/c1-7-28(5,26(33)34)36-17-21-15-24(19-10-8-12-22(14-19)35-18-27(2,3)4)32(30-21)23-13-9-11-20-16-29-31(6)25(20)23/h8-16H,7,17-18H2,1-6H3,(H,33,34)/t28-/m1/s1
InChIKeyXDXOLTOCDYPOCH-MUUNZHRXSA-N
MW490.60 g/mol
LogP5.62
Rot. Bonds9

About (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 134587129) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID134587129
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCC[C@@](C)(OCc1cc(-c2cccc(OCC(C)(C)C)c2)n(-c2cccc3cnn(C)c23)n1)C(=O)O
InChIInChI=1S/C28H34N4O4/c1-7-28(5,26(33)34)36-17-21-15-24(19-10-8-12-22(14-19)35-18-27(2,3)4)32(30-21)23-13-9-11-20-16-29-31(6)25(20)23/h8-16H,7,17-18H2,1-6H3,(H,33,34)/t28-/m1/s1
InChIKeyXDXOLTOCDYPOCH-MUUNZHRXSA-N
XLogP5.62
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587093
(2R)-2-[[1-(2-bromophenyl)-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 174240000
(2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134603038
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587075
(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-[[5-(3-cyclopropyloxyphenyl)-1-(1-ethylindazol-7-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(3-methylbenzimidazol-4-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-4-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one;3-[[5-(3-cyclopropyloxyphenyl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-3-methylbutan-2-one
CID 158944218
2-[[5-(3-cyclopropyloxyphenyl)-1-[1-(2-trimethylsilylethoxymethyl)indazol-7-yl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 140877315
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
2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587145
2-[[1-(2-chlorophenyl)-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587041
2-[[5-(3-cyclopropyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587177

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 134587129) is (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CC[C@@](C)(OCc1cc(-c2cccc(OCC(C)(C)C)c2)n(-c2cccc3cnn(C)c23)n1)C(=O)O.
What is the InChIKey of (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is XDXOLTOCDYPOCH-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-7-28(5,26(33)34)36-17-21-15-24(19-10-8-12-22(14-19)35-18-27(2,3)4)32(30-21)23-13-9-11-20-16-29-31(6)25(20)23/h8-16H,7,17-18H2,1-6H3,(H,33,34)/t28-/m1/s1.
What are the key properties of (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 490.60 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 134587129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).