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

C12H20F2N2 — CID 90162099

IUPAC3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole
SMILESCC(C)Cc1cc(C(C)(F)F)nn1C(C)C
InChIInChI=1S/C12H20F2N2/c1-8(2)6-10-7-11(12(5,13)14)15-16(10)9(3)4/h7-9H,6H2,1-5H3
InChIKeyTVSPTZCZSGBFBW-UHFFFAOYSA-N
MW230.30 g/mol
LogP3.77
Rot. Bonds4

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

3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole (PubChem CID 90162099) has the molecular formula C12H20F2N2 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole
PubChem CID90162099
Molecular FormulaC12H20F2N2
Molecular Weight230.30 g/mol
Exact Mass230.16
IUPAC Name3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole
SMILESCC(C)Cc1cc(C(C)(F)F)nn1C(C)C
InChIInChI=1S/C12H20F2N2/c1-8(2)6-10-7-11(12(5,13)14)15-16(10)9(3)4/h7-9H,6H2,1-5H3
InChIKeyTVSPTZCZSGBFBW-UHFFFAOYSA-N
XLogP3.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole?
The IUPAC name of 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole (CID 90162099) is 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole.
What is the SMILES notation for 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole?
The canonical SMILES for 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole is CC(C)Cc1cc(C(C)(F)F)nn1C(C)C.
What is the InChIKey of 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole?
The InChIKey is TVSPTZCZSGBFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2/c1-8(2)6-10-7-11(12(5,13)14)15-16(10)9(3)4/h7-9H,6H2,1-5H3.
What are the key properties of 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole?
3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole has a molecular weight of 230.30 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoroethyl)-5-(2-methylpropyl)-1-propan-2-ylpyrazole is sourced from PubChem (CID 90162099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).