N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

C12H17F4N3O2 — CID 86286068

IUPACN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCc1n[nH]c(C)c1CCNC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C12H17F4N3O2/c1-7-9(8(2)19-18-7)3-4-17-10(20)5-21-6-12(15,16)11(13)14/h11H,3-6H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyRUILBNCXMHAFTM-UHFFFAOYSA-N
MW311.28 g/mol
LogP1.60
Rot. Bonds8

About N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (PubChem CID 86286068) has the molecular formula C12H17F4N3O2 and a molecular weight of 311.28 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
PubChem CID86286068
Molecular FormulaC12H17F4N3O2
Molecular Weight311.28 g/mol
Exact Mass311.13
IUPAC NameN-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCc1n[nH]c(C)c1CCNC(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C12H17F4N3O2/c1-7-9(8(2)19-18-7)3-4-17-10(20)5-21-6-12(15,16)11(13)14/h11H,3-6H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyRUILBNCXMHAFTM-UHFFFAOYSA-N
XLogP1.60
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
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-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The IUPAC name of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (CID 86286068) is N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The canonical SMILES for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is Cc1n[nH]c(C)c1CCNC(=O)COCC(F)(F)C(F)F.
What is the InChIKey of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The InChIKey is RUILBNCXMHAFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4N3O2/c1-7-9(8(2)19-18-7)3-4-17-10(20)5-21-6-12(15,16)11(13)14/h11H,3-6H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide has a molecular weight of 311.28 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is sourced from PubChem (CID 86286068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).