4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole

C8H12ClFN2 — CID 123977357

IUPAC4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole
SMILESCn1cc(Cl)c(C(C)(C)CF)n1
InChIInChI=1S/C8H12ClFN2/c1-8(2,5-10)7-6(9)4-12(3)11-7/h4H,5H2,1-3H3
InChIKeyVFPBQCWTXMBVEH-UHFFFAOYSA-N
MW190.65 g/mol
LogP2.32
Rot. Bonds2

About 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole

4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole (PubChem CID 123977357) has the molecular formula C8H12ClFN2 and a molecular weight of 190.65 g/mol. Its IUPAC name is 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole
PubChem CID123977357
Molecular FormulaC8H12ClFN2
Molecular Weight190.65 g/mol
Exact Mass190.07
IUPAC Name4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole
SMILESCn1cc(Cl)c(C(C)(C)CF)n1
InChIInChI=1S/C8H12ClFN2/c1-8(2,5-10)7-6(9)4-12(3)11-7/h4H,5H2,1-3H3
InChIKeyVFPBQCWTXMBVEH-UHFFFAOYSA-N
XLogP2.32
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole (CID 123977357) is 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole is Cn1cc(Cl)c(C(C)(C)CF)n1.
What is the InChIKey of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole?
The InChIKey is VFPBQCWTXMBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2/c1-8(2,5-10)7-6(9)4-12(3)11-7/h4H,5H2,1-3H3.
What are the key properties of 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole?
4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole has a molecular weight of 190.65 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(1-fluoro-2-methylpropan-2-yl)-1-methylpyrazole is sourced from PubChem (CID 123977357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).