2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid

C25H30N2O4 — CID 110160776

IUPAC2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
SMILESCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(CC(C)C)n1
InChIInChI=1S/C25H30N2O4/c1-5-12-31-24-11-10-18(14-25(28)29)13-20(24)21-15-22(27(26-21)16-17(2)3)19-8-6-7-9-23(19)30-4/h6-11,13,15,17H,5,12,14,16H2,1-4H3,(H,28,29)
InChIKeyYSKKJWZOIUGQRB-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.30
Rot. Bonds10

About 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid

2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid (PubChem CID 110160776) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
PubChem CID110160776
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
SMILESCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(CC(C)C)n1
InChIInChI=1S/C25H30N2O4/c1-5-12-31-24-11-10-18(14-25(28)29)13-20(24)21-15-22(27(26-21)16-17(2)3)19-8-6-7-9-23(19)30-4/h6-11,13,15,17H,5,12,14,16H2,1-4H3,(H,28,29)
InChIKeyYSKKJWZOIUGQRB-UHFFFAOYSA-N
XLogP5.30
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-methoxy-3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenyl]acetic acid
CID 110160779
2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160785
4-butoxy-3-[1-butyl-5-(2-methoxyphenyl)pyrazol-3-yl]benzoic acid
CID 110076723
2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333
4-butoxy-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzoic acid
CID 129457366
2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110160895
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796
4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
CID 110076714
2-[4-bromo-2-[5-(2,3-dimethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-6-methoxyphenoxy]acetic acid
CID 110161519
2-[2-[5-(2-ethoxyphenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110077387
3-[4-[(3-chlorophenyl)methoxy]-3-[5-(2-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenyl]propanoic acid
CID 129455672
2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
CID 110160881

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid (CID 110160776) is 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid is CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccccc2OC)n(CC(C)C)n1.
What is the InChIKey of 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
The InChIKey is YSKKJWZOIUGQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-12-31-24-11-10-18(14-25(28)29)13-20(24)21-15-22(27(26-21)16-17(2)3)19-8-6-7-9-23(19)30-4/h6-11,13,15,17H,5,12,14,16H2,1-4H3,(H,28,29).
What are the key properties of 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid has a molecular weight of 422.53 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid is sourced from PubChem (CID 110160776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).