5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole

C9H14F2N2 — CID 58029780

IUPAC5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole
SMILESCC(C)c1cc(C(C)(F)F)n(C)n1
InChIInChI=1S/C9H14F2N2/c1-6(2)7-5-8(9(3,10)11)13(4)12-7/h5-6H,1-4H3
InChIKeyYMLURGOBTBIKMW-UHFFFAOYSA-N
MW188.22 g/mol
LogP2.66
Rot. Bonds2

About 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole

5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole (PubChem CID 58029780) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole.

Molecular Properties

Compound Name5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole
PubChem CID58029780
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole
SMILESCC(C)c1cc(C(C)(F)F)n(C)n1
InChIInChI=1S/C9H14F2N2/c1-6(2)7-5-8(9(3,10)11)13(4)12-7/h5-6H,1-4H3
InChIKeyYMLURGOBTBIKMW-UHFFFAOYSA-N
XLogP2.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole?
The IUPAC name of 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole (CID 58029780) is 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole.
What is the SMILES notation for 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole?
The canonical SMILES for 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole is CC(C)c1cc(C(C)(F)F)n(C)n1.
What is the InChIKey of 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole?
The InChIKey is YMLURGOBTBIKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-6(2)7-5-8(9(3,10)11)13(4)12-7/h5-6H,1-4H3.
What are the key properties of 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole?
5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole has a molecular weight of 188.22 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethyl)-1-methyl-3-propan-2-ylpyrazole is sourced from PubChem (CID 58029780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).