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

C26H29N5O3 — CID 134587028

IUPAC2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C26H29N5O3/c1-4-30-23-14-18(10-11-19(23)16-27-30)24-15-20(17-34-26(2,3)25(32)33)28-31(24)22-9-6-5-8-21(22)29-12-7-13-29/h5-6,8-11,14-16H,4,7,12-13,17H2,1-3H3,(H,32,33)
InChIKeyCWLZOMUFVPOKOD-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.50
Rot. Bonds8

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

2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587028) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587028
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3ccccc3N3CCC3)cc21
InChIInChI=1S/C26H29N5O3/c1-4-30-23-14-18(10-11-19(23)16-27-30)24-15-20(17-34-26(2,3)25(32)33)28-31(24)22-9-6-5-8-21(22)29-12-7-13-29/h5-6,8-11,14-16H,4,7,12-13,17H2,1-3H3,(H,32,33)
InChIKeyCWLZOMUFVPOKOD-UHFFFAOYSA-N
XLogP4.50
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587028) is 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3ccccc3N3CCC3)cc21.
What is the InChIKey of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is CWLZOMUFVPOKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-4-30-23-14-18(10-11-19(23)16-27-30)24-15-20(17-34-26(2,3)25(32)33)28-31(24)22-9-6-5-8-21(22)29-12-7-13-29/h5-6,8-11,14-16H,4,7,12-13,17H2,1-3H3,(H,32,33).
What are the key properties of 2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[2-(azetidin-1-yl)phenyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 459.55 g/mol, XLogP of 4.50, 8 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-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).