4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid

C18H15FN2O3 — CID 122557825

IUPAC4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccc(OCc3ccccc3)c(F)c2)c(C(=O)O)n1
InChIInChI=1S/C18H15FN2O3/c1-21-10-14(17(20-21)18(22)23)13-7-8-16(15(19)9-13)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,23)
InChIKeyHWJWXUIHTXSMSX-UHFFFAOYSA-N
MW326.33 g/mol
LogP3.50
Rot. Bonds5

About 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid

4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 122557825) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID122557825
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(-c2ccc(OCc3ccccc3)c(F)c2)c(C(=O)O)n1
InChIInChI=1S/C18H15FN2O3/c1-21-10-14(17(20-21)18(22)23)13-7-8-16(15(19)9-13)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,23)
InChIKeyHWJWXUIHTXSMSX-UHFFFAOYSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid (CID 122557825) is 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid is Cn1cc(-c2ccc(OCc3ccccc3)c(F)c2)c(C(=O)O)n1.
What is the InChIKey of 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is HWJWXUIHTXSMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O3/c1-21-10-14(17(20-21)18(22)23)13-7-8-16(15(19)9-13)24-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid?
4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-phenylmethoxyphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 122557825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).