1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole

C9H14F2N2O — CID 168723661

IUPAC1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole
SMILESCOc1nn(CC(F)F)cc1C(C)C
InChIInChI=1S/C9H14F2N2O/c1-6(2)7-4-13(5-8(10)11)12-9(7)14-3/h4,6,8H,5H2,1-3H3
InChIKeyPIWQKTIAQIAWQO-UHFFFAOYSA-N
MW204.22 g/mol
LogP2.28
Rot. Bonds4

About 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole

1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole (PubChem CID 168723661) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole
PubChem CID168723661
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole
SMILESCOc1nn(CC(F)F)cc1C(C)C
InChIInChI=1S/C9H14F2N2O/c1-6(2)7-4-13(5-8(10)11)12-9(7)14-3/h4,6,8H,5H2,1-3H3
InChIKeyPIWQKTIAQIAWQO-UHFFFAOYSA-N
XLogP2.28
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole (CID 168723661) is 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole is COc1nn(CC(F)F)cc1C(C)C.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole?
The InChIKey is PIWQKTIAQIAWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c1-6(2)7-4-13(5-8(10)11)12-9(7)14-3/h4,6,8H,5H2,1-3H3.
What are the key properties of 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole?
1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole has a molecular weight of 204.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-methoxy-4-propan-2-ylpyrazole is sourced from PubChem (CID 168723661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).