4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid

C24H19FN2O3 — CID 155988021

IUPAC4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid
SMILESCOc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1cccc(F)c1
InChIInChI=1S/C24H19FN2O3/c1-30-23-8-3-2-5-19(23)15-27-22(18-6-4-7-20(25)13-18)14-21(26-27)16-9-11-17(12-10-16)24(28)29/h2-14H,15H2,1H3,(H,28,29)
InChIKeyYJOJSZJITWAIQR-UHFFFAOYSA-N
MW402.43 g/mol
LogP5.11
Rot. Bonds6

About 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid

4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid (PubChem CID 155988021) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid
PubChem CID155988021
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid
SMILESCOc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1cccc(F)c1
InChIInChI=1S/C24H19FN2O3/c1-30-23-8-3-2-5-19(23)15-27-22(18-6-4-7-20(25)13-18)14-21(26-27)16-9-11-17(12-10-16)24(28)29/h2-14H,15H2,1H3,(H,28,29)
InChIKeyYJOJSZJITWAIQR-UHFFFAOYSA-N
XLogP5.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.43
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110160895
2-[5-fluoro-2-[5-(4-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenoxy]acetic acid
CID 155988272
2-[4-[(3-chlorophenyl)methoxy]-3-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]phenyl]acetic acid
CID 110076754
2-[3-(4-bromophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-5-yl]phenol
CID 3815288
4-[5-(4-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124953512
N-[2-[3-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-1-yl]ethyl]-2-(2-methoxyphenyl)acetamide
CID 92601561
3-[5-(3-fluorophenyl)-1-(2-methylpropyl)pyrazol-3-yl]-4-(2-methylpropoxy)benzoic acid
CID 110160763
2-[3-[1-benzyl-5-(3-fluorophenyl)pyrazol-3-yl]-4-ethoxyphenyl]acetic acid
CID 110160881
4-ethoxy-3-[5-(3-fluorophenyl)-1-[(2S)-2-hydroxybutyl]pyrazol-3-yl]benzoic acid
CID 124959672
(6S)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92739195
1-benzyl-3,5-bis(4-fluorophenyl)pyrazole
CID 19587500
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid (CID 155988021) is 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid is COc1ccccc1Cn1nc(-c2ccc(C(=O)O)cc2)cc1-c1cccc(F)c1.
What is the InChIKey of 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is YJOJSZJITWAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3/c1-30-23-8-3-2-5-19(23)15-27-22(18-6-4-7-20(25)13-18)14-21(26-27)16-9-11-17(12-10-16)24(28)29/h2-14H,15H2,1H3,(H,28,29).
What are the key properties of 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid?
4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 402.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 155988021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).