(2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

C17H18F3N3O3 — CID 66928424

IUPAC(2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C17H18F3N3O3/c1-11(24)4-2-3-7-23-9-13(8-21-23)22-17(25)26-10-12-5-6-14(18)16(20)15(12)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,22,25)
InChIKeyUXHWNATYAAUQRN-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.81
Rot. Bonds8

About (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate

(2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (PubChem CID 66928424) has the molecular formula C17H18F3N3O3 and a molecular weight of 369.34 g/mol. Its IUPAC name is (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name(2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
PubChem CID66928424
Molecular FormulaC17H18F3N3O3
Molecular Weight369.34 g/mol
Exact Mass369.13
IUPAC Name(2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate
SMILESCC(=O)CCCCn1cc(NC(=O)OCc2ccc(F)c(F)c2F)cn1
InChIInChI=1S/C17H18F3N3O3/c1-11(24)4-2-3-7-23-9-13(8-21-23)22-17(25)26-10-12-5-6-14(18)16(20)15(12)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,22,25)
InChIKeyUXHWNATYAAUQRN-UHFFFAOYSA-N
XLogP3.81
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The IUPAC name of (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate (CID 66928424) is (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The canonical SMILES for (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is CC(=O)CCCCn1cc(NC(=O)OCc2ccc(F)c(F)c2F)cn1.
What is the InChIKey of (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
The InChIKey is UXHWNATYAAUQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O3/c1-11(24)4-2-3-7-23-9-13(8-21-23)22-17(25)26-10-12-5-6-14(18)16(20)15(12)19/h5-6,8-9H,2-4,7,10H2,1H3,(H,22,25).
What are the key properties of (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate?
(2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate has a molecular weight of 369.34 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4-trifluorophenyl)methyl N-[1-(5-oxohexyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 66928424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).