(2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate

C17H19F2N3O3 — CID 66928278

IUPAC(2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate
SMILESCC(=O)CCCCn1ccc(NC(=O)OCc2cccc(F)c2F)n1
InChIInChI=1S/C17H19F2N3O3/c1-12(23)5-2-3-9-22-10-8-15(21-22)20-17(24)25-11-13-6-4-7-14(18)16(13)19/h4,6-8,10H,2-3,5,9,11H2,1H3,(H,20,21,24)
InChIKeyODLAXPSHYYSIKK-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.67
Rot. Bonds8

About (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate

(2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate (PubChem CID 66928278) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate
PubChem CID66928278
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name(2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate
SMILESCC(=O)CCCCn1ccc(NC(=O)OCc2cccc(F)c2F)n1
InChIInChI=1S/C17H19F2N3O3/c1-12(23)5-2-3-9-22-10-8-15(21-22)20-17(24)25-11-13-6-4-7-14(18)16(13)19/h4,6-8,10H,2-3,5,9,11H2,1H3,(H,20,21,24)
InChIKeyODLAXPSHYYSIKK-UHFFFAOYSA-N
XLogP3.67
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate?
The IUPAC name of (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate (CID 66928278) is (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate.
What is the SMILES notation for (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate?
The canonical SMILES for (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate is CC(=O)CCCCn1ccc(NC(=O)OCc2cccc(F)c2F)n1.
What is the InChIKey of (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate?
The InChIKey is ODLAXPSHYYSIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c1-12(23)5-2-3-9-22-10-8-15(21-22)20-17(24)25-11-13-6-4-7-14(18)16(13)19/h4,6-8,10H,2-3,5,9,11H2,1H3,(H,20,21,24).
What are the key properties of (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate?
(2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate has a molecular weight of 351.35 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-3-yl]carbamate is sourced from PubChem (CID 66928278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).