(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid

C27H26N2O5 — CID 58630668

IUPAC(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(-c2cc(C[C@@H](C(=O)O)c3cccc(OC)c3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-32-22-11-7-18(8-12-22)26-17-20(28-29(26)21-9-13-23(33-2)14-10-21)16-25(27(30)31)19-5-4-6-24(15-19)34-3/h4-15,17,25H,16H2,1-3H3,(H,30,31)/t25-/m1/s1
InChIKeyLIVQXTPWDUGTGM-RUZDIDTESA-N
MW458.51 g/mol
LogP4.98
Rot. Bonds9

About (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid

(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid (PubChem CID 58630668) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
PubChem CID58630668
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid
SMILESCOc1ccc(-c2cc(C[C@@H](C(=O)O)c3cccc(OC)c3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H26N2O5/c1-32-22-11-7-18(8-12-22)26-17-20(28-29(26)21-9-13-23(33-2)14-10-21)16-25(27(30)31)19-5-4-6-24(15-19)34-3/h4-15,17,25H,16H2,1-3H3,(H,30,31)/t25-/m1/s1
InChIKeyLIVQXTPWDUGTGM-RUZDIDTESA-N
XLogP4.98
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid?
The IUPAC name of (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid (CID 58630668) is (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid is COc1ccc(-c2cc(C[C@@H](C(=O)O)c3cccc(OC)c3)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid?
The InChIKey is LIVQXTPWDUGTGM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26N2O5/c1-32-22-11-7-18(8-12-22)26-17-20(28-29(26)21-9-13-23(33-2)14-10-21)16-25(27(30)31)19-5-4-6-24(15-19)34-3/h4-15,17,25H,16H2,1-3H3,(H,30,31)/t25-/m1/s1.
What are the key properties of (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid?
(2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid has a molecular weight of 458.51 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 58630668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).