1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate

C14H15FN2O2 — CID 174755393

IUPAC1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate
SMILESCCC(Cc1cc(-c2ccc(F)cc2)n[nH]1)OC=O
InChIInChI=1S/C14H15FN2O2/c1-2-13(19-9-18)7-12-8-14(17-16-12)10-3-5-11(15)6-4-10/h3-6,8-9,13H,2,7H2,1H3,(H,16,17)
InChIKeyAOZMFPUJHLTLGR-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.71
Rot. Bonds6

About 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate

1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate (PubChem CID 174755393) has the molecular formula C14H15FN2O2 and a molecular weight of 262.28 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate
PubChem CID174755393
Molecular FormulaC14H15FN2O2
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate
SMILESCCC(Cc1cc(-c2ccc(F)cc2)n[nH]1)OC=O
InChIInChI=1S/C14H15FN2O2/c1-2-13(19-9-18)7-12-8-14(17-16-12)10-3-5-11(15)6-4-10/h3-6,8-9,13H,2,7H2,1H3,(H,16,17)
InChIKeyAOZMFPUJHLTLGR-UHFFFAOYSA-N
XLogP2.71
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate?
The IUPAC name of 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate (CID 174755393) is 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate.
What is the SMILES notation for 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate?
The canonical SMILES for 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate is CCC(Cc1cc(-c2ccc(F)cc2)n[nH]1)OC=O.
What is the InChIKey of 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate?
The InChIKey is AOZMFPUJHLTLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2/c1-2-13(19-9-18)7-12-8-14(17-16-12)10-3-5-11(15)6-4-10/h3-6,8-9,13H,2,7H2,1H3,(H,16,17).
What are the key properties of 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate?
1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate has a molecular weight of 262.28 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]butan-2-yl formate is sourced from PubChem (CID 174755393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).