[1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid

C10H16FN3O2 — CID 91561081

IUPAC[1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid
SMILESCC(F)CCCCn1cc(NC(=O)O)cn1
InChIInChI=1S/C10H16FN3O2/c1-8(11)4-2-3-5-14-7-9(6-12-14)13-10(15)16/h6-8,13H,2-5H2,1H3,(H,15,16)
InChIKeyUATXTMLAFWZZPM-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.50
Rot. Bonds6

About [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid

[1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid (PubChem CID 91561081) has the molecular formula C10H16FN3O2 and a molecular weight of 229.25 g/mol. Its IUPAC name is [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid
PubChem CID91561081
Molecular FormulaC10H16FN3O2
Molecular Weight229.25 g/mol
Exact Mass229.12
IUPAC Name[1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid
SMILESCC(F)CCCCn1cc(NC(=O)O)cn1
InChIInChI=1S/C10H16FN3O2/c1-8(11)4-2-3-5-14-7-9(6-12-14)13-10(15)16/h6-8,13H,2-5H2,1H3,(H,15,16)
InChIKeyUATXTMLAFWZZPM-UHFFFAOYSA-N
XLogP2.50
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid?
The IUPAC name of [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid (CID 91561081) is [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid?
The canonical SMILES for [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid is CC(F)CCCCn1cc(NC(=O)O)cn1.
What is the InChIKey of [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid?
The InChIKey is UATXTMLAFWZZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FN3O2/c1-8(11)4-2-3-5-14-7-9(6-12-14)13-10(15)16/h6-8,13H,2-5H2,1H3,(H,15,16).
What are the key properties of [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid?
[1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid has a molecular weight of 229.25 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-fluorohexyl)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 91561081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).