4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole

C9H12BrF3N2 — CID 135224740

IUPAC4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C9H12BrF3N2/c1-2-3-4-5-15-6-7(10)8(14-15)9(11,12)13/h6H,2-5H2,1H3
InChIKeyRJQWXQHFWIORHI-UHFFFAOYSA-N
MW285.11 g/mol
LogP3.85
Rot. Bonds4

About 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole

4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole (PubChem CID 135224740) has the molecular formula C9H12BrF3N2 and a molecular weight of 285.11 g/mol. Its IUPAC name is 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole
PubChem CID135224740
Molecular FormulaC9H12BrF3N2
Molecular Weight285.11 g/mol
Exact Mass284.01
IUPAC Name4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCn1cc(Br)c(C(F)(F)F)n1
InChIInChI=1S/C9H12BrF3N2/c1-2-3-4-5-15-6-7(10)8(14-15)9(11,12)13/h6H,2-5H2,1H3
InChIKeyRJQWXQHFWIORHI-UHFFFAOYSA-N
XLogP3.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1,3-dimethyl-1H-pyrazole
CID 12615416
4-Bromo-1,5-dimethyl-1H-pyrazole
CID 12615417
4-Bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 2794651
4-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 11831205
3-(4-bromo-3-methyl-1H-pyrazol-1-yl)propanenitrile
CID 4773286
4-bromo-1-ethyl-3-methyl-1H-pyrazole
CID 4105398
(4-bromo-1-methyl-1H-pyrazol-3-yl)methanamine
CID 19620698
4-bromo-1-ethyl-5-methyl-1H-pyrazole
CID 25219331
4-Bromo-1-methyl-1H-pyrazole-3-carbonitrile
CID 45594322
4-Bromo-1-(difluoromethyl)-3-methyl-1H-pyrazole
CID 46318312
4-Bromo-1-(difluoromethyl)-5-methyl-1H-pyrazole
CID 51000270
4-Bromo-5-Ethyl-1-Methyl-1H-Pyrazole
CID 57801631

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole (CID 135224740) is 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole is CCCCCn1cc(Br)c(C(F)(F)F)n1.
What is the InChIKey of 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole?
The InChIKey is RJQWXQHFWIORHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrF3N2/c1-2-3-4-5-15-6-7(10)8(14-15)9(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole?
4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole has a molecular weight of 285.11 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-pentyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 135224740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).