4-chloro-1-(3-fluorobutyl)-5-methylpyrazole

C8H12ClFN2 — CID 130620364

IUPAC4-chloro-1-(3-fluorobutyl)-5-methylpyrazole
SMILESCc1c(Cl)cnn1CCC(C)F
InChIInChI=1S/C8H12ClFN2/c1-6(10)3-4-12-7(2)8(9)5-11-12/h5-6H,3-4H2,1-2H3
InChIKeyRQTYDBVOORNZLU-UHFFFAOYSA-N
MW190.65 g/mol
LogP2.59
Rot. Bonds3

About 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole

4-chloro-1-(3-fluorobutyl)-5-methylpyrazole (PubChem CID 130620364) has the molecular formula C8H12ClFN2 and a molecular weight of 190.65 g/mol. Its IUPAC name is 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole.

Molecular Properties

Compound Name4-chloro-1-(3-fluorobutyl)-5-methylpyrazole
PubChem CID130620364
Molecular FormulaC8H12ClFN2
Molecular Weight190.65 g/mol
Exact Mass190.07
IUPAC Name4-chloro-1-(3-fluorobutyl)-5-methylpyrazole
SMILESCc1c(Cl)cnn1CCC(C)F
InChIInChI=1S/C8H12ClFN2/c1-6(10)3-4-12-7(2)8(9)5-11-12/h5-6H,3-4H2,1-2H3
InChIKeyRQTYDBVOORNZLU-UHFFFAOYSA-N
XLogP2.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole?
The IUPAC name of 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole (CID 130620364) is 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole.
What is the SMILES notation for 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole?
The canonical SMILES for 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole is Cc1c(Cl)cnn1CCC(C)F.
What is the InChIKey of 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole?
The InChIKey is RQTYDBVOORNZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2/c1-6(10)3-4-12-7(2)8(9)5-11-12/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole?
4-chloro-1-(3-fluorobutyl)-5-methylpyrazole has a molecular weight of 190.65 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-fluorobutyl)-5-methylpyrazole is sourced from PubChem (CID 130620364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).