3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid

C13H13FN4O2 — CID 70363449

IUPAC3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid
SMILESCC(C)n1nnnc1C(=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FN4O2/c1-8(2)18-12(15-16-17-18)11(13(19)20)7-9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,19,20)
InChIKeyCAARPHSJLABBLP-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.02
Rot. Bonds4

About 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid

3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid (PubChem CID 70363449) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid
PubChem CID70363449
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid
SMILESCC(C)n1nnnc1C(=Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H13FN4O2/c1-8(2)18-12(15-16-17-18)11(13(19)20)7-9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,19,20)
InChIKeyCAARPHSJLABBLP-UHFFFAOYSA-N
XLogP2.02
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid (CID 70363449) is 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid is CC(C)n1nnnc1C(=Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
The InChIKey is CAARPHSJLABBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c1-8(2)18-12(15-16-17-18)11(13(19)20)7-9-3-5-10(14)6-4-9/h3-8H,1-2H3,(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid?
3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid has a molecular weight of 276.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(1-propan-2-yltetrazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 70363449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).