2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

C28H33N5O3 — CID 134587075

IUPAC2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCCn1ncc2ccc(-c3cc(COC(C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)
InChIKeyXCRNVUKNQCFNPU-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.28
Rot. Bonds10

About 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid

2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (PubChem CID 134587075) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
PubChem CID134587075
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
SMILESCCCn1ncc2ccc(-c3cc(COC(C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35)
InChIKeyXCRNVUKNQCFNPU-UHFFFAOYSA-N
XLogP5.28
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-chlorophenyl)-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587041
(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-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587093
methyl (2R)-2-[[1-[2-(azetidin-1-yl)phenyl]-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylbutanoate
CID 171771700
(2R)-2-[[5-[3-(2,2-dimethylpropoxy)phenyl]-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid
CID 134587129
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-cyclobutyloxyphenyl)-1-[(2-pyrrolidin-1-ylphenyl)methyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587004
2-[[5-(3-cyclopropyloxyphenyl)-1-(2-methylphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587177
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid (CID 134587075) is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is CCCn1ncc2ccc(-c3cc(COC(C)(CC)C(=O)O)nn3-c3ccccc3N3CCC3)cc21.
What is the InChIKey of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
The InChIKey is XCRNVUKNQCFNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-4-13-32-25-16-20(11-12-21(25)18-29-32)26-17-22(19-36-28(3,5-2)27(34)35)30-33(26)24-10-7-6-9-23(24)31-14-8-15-31/h6-7,9-12,16-18H,4-5,8,13-15,19H2,1-3H3,(H,34,35).
What are the key properties of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid?
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid has a molecular weight of 487.60 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-propylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylbutanoic acid is sourced from PubChem (CID 134587075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).