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

C10H15F2N3O2 — CID 91213015

IUPAC[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid
SMILESCC(F)(F)CCCCn1cc(NC(=O)O)cn1
InChIInChI=1S/C10H15F2N3O2/c1-10(11,12)4-2-3-5-15-7-8(6-13-15)14-9(16)17/h6-7,14H,2-5H2,1H3,(H,16,17)
InChIKeyXEKPQYYOIHFJRU-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.80
Rot. Bonds6

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

[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid (PubChem CID 91213015) has the molecular formula C10H15F2N3O2 and a molecular weight of 247.24 g/mol. Its IUPAC name is [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid
PubChem CID91213015
Molecular FormulaC10H15F2N3O2
Molecular Weight247.24 g/mol
Exact Mass247.11
IUPAC Name[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid
SMILESCC(F)(F)CCCCn1cc(NC(=O)O)cn1
InChIInChI=1S/C10H15F2N3O2/c1-10(11,12)4-2-3-5-15-7-8(6-13-15)14-9(16)17/h6-7,14H,2-5H2,1H3,(H,16,17)
InChIKeyXEKPQYYOIHFJRU-UHFFFAOYSA-N
XLogP2.80
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.80
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-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid?
The IUPAC name of [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid (CID 91213015) is [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid?
The canonical SMILES for [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid is CC(F)(F)CCCCn1cc(NC(=O)O)cn1.
What is the InChIKey of [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid?
The InChIKey is XEKPQYYOIHFJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2N3O2/c1-10(11,12)4-2-3-5-15-7-8(6-13-15)14-9(16)17/h6-7,14H,2-5H2,1H3,(H,16,17).
What are the key properties of [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid?
[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid has a molecular weight of 247.24 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5,5-difluorohexyl)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 91213015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).