1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole

C9H14F2N2 — CID 166499981

IUPAC1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole
SMILESCc1c(C(C)C)cnn1CC(F)F
InChIInChI=1S/C9H14F2N2/c1-6(2)8-4-12-13(7(8)3)5-9(10)11/h4,6,9H,5H2,1-3H3
InChIKeyLMGPCWLKZZBLIT-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.58
Rot. Bonds3

About 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole

1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole (PubChem CID 166499981) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole
PubChem CID166499981
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole
SMILESCc1c(C(C)C)cnn1CC(F)F
InChIInChI=1S/C9H14F2N2/c1-6(2)8-4-12-13(7(8)3)5-9(10)11/h4,6,9H,5H2,1-3H3
InChIKeyLMGPCWLKZZBLIT-UHFFFAOYSA-N
XLogP2.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole (CID 166499981) is 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole is Cc1c(C(C)C)cnn1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole?
The InChIKey is LMGPCWLKZZBLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-6(2)8-4-12-13(7(8)3)5-9(10)11/h4,6,9H,5H2,1-3H3.
What are the key properties of 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole?
1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole has a molecular weight of 188.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-methyl-4-propan-2-ylpyrazole is sourced from PubChem (CID 166499981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).