4-pentyl-5-(trifluoromethyl)-1H-pyrazole

C9H13F3N2 — CID 67153901

IUPAC4-pentyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-2-3-4-5-7-6-13-14-8(7)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyIRLROWBZOGLFDM-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.16
Rot. Bonds4

About 4-pentyl-5-(trifluoromethyl)-1H-pyrazole

4-pentyl-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 67153901) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 4-pentyl-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-pentyl-5-(trifluoromethyl)-1H-pyrazole
PubChem CID67153901
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name4-pentyl-5-(trifluoromethyl)-1H-pyrazole
SMILESCCCCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-2-3-4-5-7-6-13-14-8(7)9(10,11)12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyIRLROWBZOGLFDM-UHFFFAOYSA-N
XLogP3.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-pentyl-5-(trifluoromethyl)-1H-pyrazole 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 4-pentyl-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-pentyl-5-(trifluoromethyl)-1H-pyrazole (CID 67153901) is 4-pentyl-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-pentyl-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-pentyl-5-(trifluoromethyl)-1H-pyrazole is CCCCCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-pentyl-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is IRLROWBZOGLFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-2-3-4-5-7-6-13-14-8(7)9(10,11)12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-pentyl-5-(trifluoromethyl)-1H-pyrazole?
4-pentyl-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 206.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 67153901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).