2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C23H23ClN2O4 — CID 134602985

IUPAC2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C23H23ClN2O4/c1-23(2,22(27)28)29-14-16-13-21(26(25-16)20-9-4-3-8-19(20)24)15-6-5-7-18(12-15)30-17-10-11-17/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,27,28)
InChIKeyPZHRLEZWTVYGMP-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.11
Rot. Bonds8

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

2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 134602985) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID134602985
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC Name2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESCC(C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C23H23ClN2O4/c1-23(2,22(27)28)29-14-16-13-21(26(25-16)20-9-4-3-8-19(20)24)15-6-5-7-18(12-15)30-17-10-11-17/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,27,28)
InChIKeyPZHRLEZWTVYGMP-UHFFFAOYSA-N
XLogP5.11
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 134602985) is 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is CC(C)(OCc1cc(-c2cccc(OC3CC3)c2)n(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is PZHRLEZWTVYGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-23(2,22(27)28)29-14-16-13-21(26(25-16)20-9-4-3-8-19(20)24)15-6-5-7-18(12-15)30-17-10-11-17/h3-9,12-13,17H,10-11,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 426.90 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)-5-(3-cyclopropyloxyphenyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 134602985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).