4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid

C22H23FN2O4 — CID 124959672

IUPAC4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
SMILESCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1
InChIInChI=1S/C22H23FN2O4/c1-3-17(26)13-25-20(14-6-5-7-16(23)10-14)12-19(24-25)18-11-15(22(27)28)8-9-21(18)29-4-2/h5-12,17,26H,3-4,13H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyGOXIXEZXBXLDRS-KRWDZBQOSA-N
MW398.43 g/mol
LogP4.22
Rot. Bonds8

About 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid

4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid (PubChem CID 124959672) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
PubChem CID124959672
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
SMILESCCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1
InChIInChI=1S/C22H23FN2O4/c1-3-17(26)13-25-20(14-6-5-7-16(23)10-14)12-19(24-25)18-11-15(22(27)28)8-9-21(18)29-4-2/h5-12,17,26H,3-4,13H2,1-2H3,(H,27,28)/t17-/m0/s1
InChIKeyGOXIXEZXBXLDRS-KRWDZBQOSA-N
XLogP4.22
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]phenyl]acetic acid
CID 124988631
2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
CID 110160881
4-butoxy-3-[5-(2,3-dimethoxyphenyl)-1-(2-hydroxybutyl)pyrazol-3-yl]benzoic acid
CID 110076714
4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124953512
2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110160895
3-(1-benzyl-5-phenylpyrazol-3-yl)-4-(2-methylpropoxy)benzoic acid
CID 110076737
2-[2-[5-(3-fluorophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-propylphenoxy]acetic acid
CID 110161570
4-[5-(2-ethoxyphenyl)-1-(2-methylpropyl)pyrazol-3-yl]benzoic acid
CID 110160796
3-[5-(3-bromophenyl)-1-(2-phenylethyl)pyrazol-3-yl]-4-butoxybenzoic acid
CID 110077623
4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid
CID 155988021
3-ethoxy-4-[(3-fluorophenyl)methoxy]benzoic acid
CID 6462606

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid (CID 124959672) is 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid is CCOc1ccc(C(=O)O)cc1-c1cc(-c2cccc(F)c2)n(C[C@@H](O)CC)n1.
What is the InChIKey of 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
The InChIKey is GOXIXEZXBXLDRS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-3-17(26)13-25-20(14-6-5-7-16(23)10-14)12-19(24-25)18-11-15(22(27)28)8-9-21(18)29-4-2/h5-12,17,26H,3-4,13H2,1-2H3,(H,27,28)/t17-/m0/s1.
What are the key properties of 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid?
4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid has a molecular weight of 398.43 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 124959672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).