4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole

C14H23F3N2 — CID 129166805

IUPAC4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole
SMILESCCCC(CC)c1cnn(CCCCC(F)(F)F)c1
InChIInChI=1S/C14H23F3N2/c1-3-7-12(4-2)13-10-18-19(11-13)9-6-5-8-14(15,16)17/h10-12H,3-9H2,1-2H3
InChIKeyKZMRSBAOYWXMKA-UHFFFAOYSA-N
MW276.35 g/mol
LogP4.91
Rot. Bonds8

About 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole

4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole (PubChem CID 129166805) has the molecular formula C14H23F3N2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole.

Molecular Properties

Compound Name4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole
PubChem CID129166805
Molecular FormulaC14H23F3N2
Molecular Weight276.35 g/mol
Exact Mass276.18
IUPAC Name4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole
SMILESCCCC(CC)c1cnn(CCCCC(F)(F)F)c1
InChIInChI=1S/C14H23F3N2/c1-3-7-12(4-2)13-10-18-19(11-13)9-6-5-8-14(15,16)17/h10-12H,3-9H2,1-2H3
InChIKeyKZMRSBAOYWXMKA-UHFFFAOYSA-N
XLogP4.91
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

rac-((1R,2R)-2-(1-methyl-1H-pyrazol-4-yl)cyclopropyl)methanamine dihydrochloride
CID 129841821
4-(1-ethyl-1H-pyrazol-4-yl)piperidine
CID 50987960
2-methyl-1-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 43124222
1-methyl-4-(pyrrolidin-3-yl)-1H-pyrazole
CID 54593929
3-(1-methyl-1H-pyrazol-4-yl)piperidine
CID 62405677
4-(1-methyl-1H-pyrazol-4-yl)butan-1-amine
CID 50988989
4-(1-methyl-1H-pyrazol-4-yl)butan-2-amine
CID 62127805
2-methyl-3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62505178
4-(1-methyl-1H-pyrazol-4-yl)piperidine hydrochloride
CID 91647506
4-(2-Bromo-1,1-difluoropropyl)-1-methyl-1h-pyrazole
CID 172052385
4-[(2R)-2-bromo-1,1-difluoropropyl]-1-methylpyrazole
CID 177850219
1-Methyl-4-octylpyrazole
CID 44222592

Frequently Asked Questions

What is the IUPAC name of 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole?
The IUPAC name of 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole (CID 129166805) is 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole.
What is the SMILES notation for 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole?
The canonical SMILES for 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole is CCCC(CC)c1cnn(CCCCC(F)(F)F)c1.
What is the InChIKey of 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole?
The InChIKey is KZMRSBAOYWXMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2/c1-3-7-12(4-2)13-10-18-19(11-13)9-6-5-8-14(15,16)17/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole?
4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole has a molecular weight of 276.35 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexan-3-yl-1-(5,5,5-trifluoropentyl)pyrazole is sourced from PubChem (CID 129166805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).