4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole

C12H19F3N2 — CID 134509600

IUPAC4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole
SMILESCCC(C)c1cnn(CCCCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2/c1-3-10(2)11-8-16-17(9-11)7-5-4-6-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyWXTAIWQNESWFLT-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.13
Rot. Bonds6

About 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole

4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole (PubChem CID 134509600) has the molecular formula C12H19F3N2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole.

Molecular Properties

Compound Name4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole
PubChem CID134509600
Molecular FormulaC12H19F3N2
Molecular Weight248.29 g/mol
Exact Mass248.15
IUPAC Name4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole
SMILESCCC(C)c1cnn(CCCCC(F)(F)F)c1
InChIInChI=1S/C12H19F3N2/c1-3-10(2)11-8-16-17(9-11)7-5-4-6-12(13,14)15/h8-10H,3-7H2,1-2H3
InChIKeyWXTAIWQNESWFLT-UHFFFAOYSA-N
XLogP4.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butan-2-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
3-(1-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 47003365
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
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
N-methyl-N-[(Z)-[2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethylidene]amino]methanamine
CID 178346340

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole?
The IUPAC name of 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole (CID 134509600) is 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole.
What is the SMILES notation for 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole?
The canonical SMILES for 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole is CCC(C)c1cnn(CCCCC(F)(F)F)c1.
What is the InChIKey of 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole?
The InChIKey is WXTAIWQNESWFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2/c1-3-10(2)11-8-16-17(9-11)7-5-4-6-12(13,14)15/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole?
4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole has a molecular weight of 248.29 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-1-(5,5,5-trifluoropentyl)pyrazole is sourced from PubChem (CID 134509600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).