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

C24H25ClN4O3 — CID 134587010

IUPAC2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C24H25ClN4O3/c1-4-28-21-11-16(9-10-17(21)13-26-28)22-12-19(15-32-24(2,3)23(30)31)27-29(22)14-18-7-5-6-8-20(18)25/h5-13H,4,14-15H2,1-3H3,(H,30,31)
InChIKeyWUNHYPBKVJAFRU-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.00
Rot. Bonds8

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

2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587010) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587010
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C24H25ClN4O3/c1-4-28-21-11-16(9-10-17(21)13-26-28)22-12-19(15-32-24(2,3)23(30)31)27-29(22)14-18-7-5-6-8-20(18)25/h5-13H,4,14-15H2,1-3H3,(H,30,31)
InChIKeyWUNHYPBKVJAFRU-UHFFFAOYSA-N
XLogP5.00
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587010) is 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is WUNHYPBKVJAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-4-28-21-11-16(9-10-17(21)13-26-28)22-12-19(15-32-24(2,3)23(30)31)27-29(22)14-18-7-5-6-8-20(18)25/h5-13H,4,14-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 452.94 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).