[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

C17H20F3N3O2 — CID 123256612

IUPAC[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESCCCCCn1nc(C(F)(F)F)cc1COC(=O)Nc1ccccc1
InChIInChI=1S/C17H20F3N3O2/c1-2-3-7-10-23-14(11-15(22-23)17(18,19)20)12-25-16(24)21-13-8-5-4-6-9-13/h4-6,8-9,11H,2-3,7,10,12H2,1H3,(H,21,24)
InChIKeyCPMKSJMSFWUCHA-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.84
Rot. Bonds7

About [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate

[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (PubChem CID 123256612) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
PubChem CID123256612
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate
SMILESCCCCCn1nc(C(F)(F)F)cc1COC(=O)Nc1ccccc1
InChIInChI=1S/C17H20F3N3O2/c1-2-3-7-10-23-14(11-15(22-23)17(18,19)20)12-25-16(24)21-13-8-5-4-6-9-13/h4-6,8-9,11H,2-3,7,10,12H2,1H3,(H,21,24)
InChIKeyCPMKSJMSFWUCHA-UHFFFAOYSA-N
XLogP4.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The IUPAC name of [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate (CID 123256612) is [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The canonical SMILES for [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is CCCCCn1nc(C(F)(F)F)cc1COC(=O)Nc1ccccc1.
What is the InChIKey of [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
The InChIKey is CPMKSJMSFWUCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2/c1-2-3-7-10-23-14(11-15(22-23)17(18,19)20)12-25-16(24)21-13-8-5-4-6-9-13/h4-6,8-9,11H,2-3,7,10,12H2,1H3,(H,21,24).
What are the key properties of [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate?
[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate has a molecular weight of 355.36 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 123256612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).