4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid

C13H13FN2O2 — CID 66679350

IUPAC4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C13H13FN2O2/c14-12-5-3-10(4-6-12)11-8-15-16(9-11)7-1-2-13(17)18/h3-6,8-9H,1-2,7H2,(H,17,18)
InChIKeyYOJYUSNCDNXFJZ-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.55
Rot. Bonds5

About 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid

4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid (PubChem CID 66679350) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid
PubChem CID66679350
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid
SMILESO=C(O)CCCn1cc(-c2ccc(F)cc2)cn1
InChIInChI=1S/C13H13FN2O2/c14-12-5-3-10(4-6-12)11-8-15-16(9-11)7-1-2-13(17)18/h3-6,8-9H,1-2,7H2,(H,17,18)
InChIKeyYOJYUSNCDNXFJZ-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid (CID 66679350) is 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid is O=C(O)CCCn1cc(-c2ccc(F)cc2)cn1.
What is the InChIKey of 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid?
The InChIKey is YOJYUSNCDNXFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-12-5-3-10(4-6-12)11-8-15-16(9-11)7-1-2-13(17)18/h3-6,8-9H,1-2,7H2,(H,17,18).
What are the key properties of 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid?
4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid has a molecular weight of 248.26 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 66679350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).