2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid

C23H25FN2O3 — CID 110161490

IUPAC2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid
SMILESCCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CC(C)C)n2)c1
InChIInChI=1S/C23H25FN2O3/c1-4-16-5-10-22(29-14-23(27)28)19(11-16)20-12-21(26(25-20)13-15(2)3)17-6-8-18(24)9-7-17/h5-12,15H,4,13-14H2,1-3H3,(H,27,28)
InChIKeyFZIPVLUXQAQTCB-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.04
Rot. Bonds8

About 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid

2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid (PubChem CID 110161490) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid
PubChem CID110161490
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid
SMILESCCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CC(C)C)n2)c1
InChIInChI=1S/C23H25FN2O3/c1-4-16-5-10-22(29-14-23(27)28)19(11-16)20-12-21(26(25-20)13-15(2)3)17-6-8-18(24)9-7-17/h5-12,15H,4,13-14H2,1-3H3,(H,27,28)
InChIKeyFZIPVLUXQAQTCB-UHFFFAOYSA-N
XLogP5.04
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4,5-difluorophenoxy]acetic acid
CID 110161502
2-[3-[5-(4-chlorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160785
2-[4-tert-butyl-2-[5-(4-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]phenoxy]acetic acid
CID 110077414
2-[3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-propoxyphenyl]acetic acid
CID 110160776
2-[4-methoxy-3-[5-(2-methoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenyl]acetic acid
CID 110160779
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
CID 110161570
2-[4-butoxy-3-[5-(4-chlorophenyl)-1-[(2R)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 125020333
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
2-[2-[1-benzyl-5-(4-chlorophenyl)pyrazol-3-yl]-4-methylphenoxy]acetic acid
CID 110077326
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796
[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]methanol
CID 83500614

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid (CID 110161490) is 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid is CCc1ccc(OCC(=O)O)c(-c2cc(-c3ccc(F)cc3)n(CC(C)C)n2)c1.
What is the InChIKey of 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid?
The InChIKey is FZIPVLUXQAQTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-4-16-5-10-22(29-14-23(27)28)19(11-16)20-12-21(26(25-20)13-15(2)3)17-6-8-18(24)9-7-17/h5-12,15H,4,13-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid?
2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid has a molecular weight of 396.46 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-2-[5-(4-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]phenoxy]acetic acid is sourced from PubChem (CID 110161490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).