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

C24H24ClN4NaO3 — CID 134587202

IUPACsodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)[O-])nn3Cc3ccccc3Cl)cc21.[Na+]
InChIInChI=1S/C24H25ClN4O3.Na/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);/q;+1/p-1
InChIKeyKCHPSYWMGGRVJJ-UHFFFAOYSA-M
MW474.92 g/mol
LogP0.67
Rot. Bonds8

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

sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate (PubChem CID 134587202) has the molecular formula C24H24ClN4NaO3 and a molecular weight of 474.92 g/mol. Its IUPAC name is sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate.

Molecular Properties

Compound Namesodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate
PubChem CID134587202
Molecular FormulaC24H24ClN4NaO3
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Namesodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate
SMILESCCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)[O-])nn3Cc3ccccc3Cl)cc21.[Na+]
InChIInChI=1S/C24H25ClN4O3.Na/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);/q;+1/p-1
InChIKeyKCHPSYWMGGRVJJ-UHFFFAOYSA-M
XLogP0.67
TPSA85.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate?
The IUPAC name of sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate (CID 134587202) is sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate.
What is the SMILES notation for sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate?
The canonical SMILES for sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate is CCn1ncc2ccc(-c3cc(COC(C)(C)C(=O)[O-])nn3Cc3ccccc3Cl)cc21.[Na+].
What is the InChIKey of sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate?
The InChIKey is KCHPSYWMGGRVJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25ClN4O3.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate?
sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate has a molecular weight of 474.92 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[1-[(2-chlorophenyl)methyl]-5-(1-ethylindazol-6-yl)pyrazol-3-yl]methoxy]-2-methylpropanoate is sourced from PubChem (CID 134587202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).