N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide

C13H17F4N3O2 — CID 91789242

IUPACN-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
SMILESCN(Cc1n[nH]c2c1CCC2)C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C13H17F4N3O2/c1-20(5-10-8-3-2-4-9(8)18-19-10)11(21)6-22-7-13(16,17)12(14)15/h12H,2-7H2,1H3,(H,18,19)
InChIKeyQLBWENHXOMDSBZ-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.77
Rot. Bonds7

About N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide

N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide (PubChem CID 91789242) has the molecular formula C13H17F4N3O2 and a molecular weight of 323.29 g/mol. Its IUPAC name is N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
PubChem CID91789242
Molecular FormulaC13H17F4N3O2
Molecular Weight323.29 g/mol
Exact Mass323.13
IUPAC NameN-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide
SMILESCN(Cc1n[nH]c2c1CCC2)C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C13H17F4N3O2/c1-20(5-10-8-3-2-4-9(8)18-19-10)11(21)6-22-7-13(16,17)12(14)15/h12H,2-7H2,1H3,(H,18,19)
InChIKeyQLBWENHXOMDSBZ-UHFFFAOYSA-N
XLogP1.77
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide (CID 91789242) is N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide is CN(Cc1n[nH]c2c1CCC2)C(=O)COCC(F)(F)C(F)F.
What is the InChIKey of N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
The InChIKey is QLBWENHXOMDSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O2/c1-20(5-10-8-3-2-4-9(8)18-19-10)11(21)6-22-7-13(16,17)12(14)15/h12H,2-7H2,1H3,(H,18,19).
What are the key properties of N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide?
N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide has a molecular weight of 323.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,2,3,3-tetrafluoropropoxy)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)acetamide is sourced from PubChem (CID 91789242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).