benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

C17H21F2N3O2 — CID 66928229

IUPACbenzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H21F2N3O2/c1-17(18,19)9-5-6-10-22-12-15(11-20-22)21-16(23)24-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,21,23)
InChIKeyJAHNOTAOBYEQAY-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.46
Rot. Bonds8

About benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate

benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928229) has the molecular formula C17H21F2N3O2 and a molecular weight of 337.37 g/mol. Its IUPAC name is benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
PubChem CID66928229
Molecular FormulaC17H21F2N3O2
Molecular Weight337.37 g/mol
Exact Mass337.16
IUPAC Namebenzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate
SMILESCC(F)(F)CCCCn1cc(NC(=O)OCc2ccccc2)cn1
InChIInChI=1S/C17H21F2N3O2/c1-17(18,19)9-5-6-10-22-12-15(11-20-22)21-16(23)24-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,21,23)
InChIKeyJAHNOTAOBYEQAY-UHFFFAOYSA-N
XLogP4.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate (CID 66928229) is benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is CC(F)(F)CCCCn1cc(NC(=O)OCc2ccccc2)cn1.
What is the InChIKey of benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
The InChIKey is JAHNOTAOBYEQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3O2/c1-17(18,19)9-5-6-10-22-12-15(11-20-22)21-16(23)24-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3,(H,21,23).
What are the key properties of benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate?
benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate has a molecular weight of 337.37 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(5,5-difluorohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).