(2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C17H20FN3O3 — CID 66928440

IUPAC(2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccccc2F)cn1
InChIInChI=1S/C17H20FN3O3/c1-13(22)6-4-5-9-21-11-15(10-19-21)20-17(23)24-12-14-7-2-3-8-16(14)18/h2-3,7-8,10-11H,4-6,9,12H2,1H3,(H,20,23)
InChIKeyACGCIKCYBLCQQS-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.53
Rot. Bonds8

About (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

(2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928440) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928440
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name(2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccccc2F)cn1
InChIInChI=1S/C17H20FN3O3/c1-13(22)6-4-5-9-21-11-15(10-19-21)20-17(23)24-12-14-7-2-3-8-16(14)18/h2-3,7-8,10-11H,4-6,9,12H2,1H3,(H,20,23)
InChIKeyACGCIKCYBLCQQS-UHFFFAOYSA-N
XLogP3.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.53
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-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928440) is (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2ccccc2F)cn1.
What is the InChIKey of (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is ACGCIKCYBLCQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-13(22)6-4-5-9-21-11-15(10-19-21)20-17(23)24-12-14-7-2-3-8-16(14)18/h2-3,7-8,10-11H,4-6,9,12H2,1H3,(H,20,23).
What are the key properties of (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
(2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 333.36 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).