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

C24H27ClN2O3 — CID 110160785

IUPAC2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
SMILESCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CC(C)C)n1
InChIInChI=1S/C24H27ClN2O3/c1-4-11-30-23-10-5-17(13-24(28)29)12-20(23)21-14-22(27(26-21)15-16(2)3)18-6-8-19(25)9-7-18/h5-10,12,14,16H,4,11,13,15H2,1-3H3,(H,28,29)
InChIKeyLBKQPUGDEITMNT-UHFFFAOYSA-N
MW426.94 g/mol
LogP5.94
Rot. Bonds9

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

2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid (PubChem CID 110160785) has the molecular formula C24H27ClN2O3 and a molecular weight of 426.94 g/mol. Its IUPAC name is 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
PubChem CID110160785
Molecular FormulaC24H27ClN2O3
Molecular Weight426.94 g/mol
Exact Mass426.17
IUPAC Name2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
SMILESCCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CC(C)C)n1
InChIInChI=1S/C24H27ClN2O3/c1-4-11-30-23-10-5-17(13-24(28)29)12-20(23)21-14-22(27(26-21)15-16(2)3)18-6-8-19(25)9-7-18/h5-10,12,14,16H,4,11,13,15H2,1-3H3,(H,28,29)
InChIKeyLBKQPUGDEITMNT-UHFFFAOYSA-N
XLogP5.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.94
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333
2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160776
2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110161502
2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110161490
2-[4-methoxy-3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenyl]acetic acid
CID 110160779
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 124988631
2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 110077326
3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]-4-methoxybenzoic acid
CID 124955370
2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
CID 110160881
2-(4-propoxyazulen-6-yl)acetic acid
CID 67554086
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid (CID 110160785) is 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid is CCCOc1ccc(CC(=O)O)cc1-c1cc(-c2ccc(Cl)cc2)n(CC(C)C)n1.
What is the InChIKey of 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
The InChIKey is LBKQPUGDEITMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3/c1-4-11-30-23-10-5-17(13-24(28)29)12-20(23)21-14-22(27(26-21)15-16(2)3)18-6-8-19(25)9-7-18/h5-10,12,14,16H,4,11,13,15H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid?
2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid has a molecular weight of 426.94 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid is sourced from PubChem (CID 110160785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).