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

C23H23ClN4O3 — CID 134587149

IUPAC2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C23H23ClN4O3/c1-23(2,22(29)30)31-14-18-11-21(15-8-9-16-12-25-27(3)20(16)10-15)28(26-18)13-17-6-4-5-7-19(17)24/h4-12H,13-14H2,1-3H3,(H,29,30)
InChIKeyIRFKTOCKUJVLSN-UHFFFAOYSA-N
MW438.92 g/mol
LogP4.52
Rot. Bonds7

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

2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134587149) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134587149
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIInChI=1S/C23H23ClN4O3/c1-23(2,22(29)30)31-14-18-11-21(15-8-9-16-12-25-27(3)20(16)10-15)28(26-18)13-17-6-4-5-7-19(17)24/h4-12H,13-14H2,1-3H3,(H,29,30)
InChIKeyIRFKTOCKUJVLSN-UHFFFAOYSA-N
XLogP4.52
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 54.52
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-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134587149) is 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is Cn1ncc2ccc(-c3cc(COC(C)(C)C(=O)O)nn3Cc3ccccc3Cl)cc21.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is IRFKTOCKUJVLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-23(2,22(29)30)31-14-18-11-21(15-8-9-16-12-25-27(3)20(16)10-15)28(26-18)13-17-6-4-5-7-19(17)24/h4-12H,13-14H2,1-3H3,(H,29,30).
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[(2-chlorophenyl)methyl]-5-(1-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 438.92 g/mol, XLogP of 4.52, 7 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-methylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134587149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).