2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid

C27H23ClN2O5 — CID 110077444

IUPAC2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid
SMILESO=C(O)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1
InChIInChI=1S/C27H23ClN2O5/c28-21-9-7-20(8-10-21)24-16-23(29-30(24)13-12-18-4-2-1-3-5-18)22-14-19(15-26(31)32)6-11-25(22)35-17-27(33)34/h1-11,14,16H,12-13,15,17H2,(H,31,32)(H,33,34)
InChIKeyPPEKPHKAKSEOBN-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.20
Rot. Bonds10

About 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid

2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid (PubChem CID 110077444) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid
PubChem CID110077444
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Name2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid
SMILESO=C(O)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1
InChIInChI=1S/C27H23ClN2O5/c28-21-9-7-20(8-10-21)24-16-23(29-30(24)13-12-18-4-2-1-3-5-18)22-14-19(15-26(31)32)6-11-25(22)35-17-27(33)34/h1-11,14,16H,12-13,15,17H2,(H,31,32)(H,33,34)
InChIKeyPPEKPHKAKSEOBN-UHFFFAOYSA-N
XLogP5.20
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid (CID 110077444) is 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid is O=C(O)COc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CCc2ccccc2)n1.
What is the InChIKey of 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid?
The InChIKey is PPEKPHKAKSEOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c28-21-9-7-20(8-10-21)24-16-23(29-30(24)13-12-18-4-2-1-3-5-18)22-14-19(15-26(31)32)6-11-25(22)35-17-27(33)34/h1-11,14,16H,12-13,15,17H2,(H,31,32)(H,33,34).
What are the key properties of 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid?
2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid has a molecular weight of 490.94 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethoxy)-3-[5-(4-chlorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 110077444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).