2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C25H26N6O3 — CID 134587016

IUPAC2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3cccc4cnn(C)c34)cc21
InChIInChI=1S/C25H26N6O3/c1-5-30-21-11-16(9-10-17(21)13-27-30)22-12-19(15-34-25(2,3)24(32)33)28-31(22)20-8-6-7-18-14-26-29(4)23(18)20/h6-14H,5,15H2,1-4H3,(H,32,33)
InChIKeyHTTGKVNESBVIBB-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.18
Rot. Bonds7

About 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587016) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587016
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3cccc4cnn(C)c34)cc21
InChIInChI=1S/C25H26N6O3/c1-5-30-21-11-16(9-10-17(21)13-27-30)22-12-19(15-34-25(2,3)24(32)33)28-31(22)20-8-6-7-18-14-26-29(4)23(18)20/h6-14H,5,15H2,1-4H3,(H,32,33)
InChIKeyHTTGKVNESBVIBB-UHFFFAOYSA-N
XLogP4.18
TPSA99.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587016) is 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3-c3cccc4cnn(C)c34)cc21.
What is the InChIKey of 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is HTTGKVNESBVIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-5-30-21-11-16(9-10-17(21)13-27-30)22-12-19(15-34-25(2,3)24(32)33)28-31(22)20-8-6-7-18-14-26-29(4)23(18)20/h6-14H,5,15H2,1-4H3,(H,32,33).
What are the key properties of 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 458.52 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-ethylindazol-6-yl)-1-(1-methylindazol-7-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).