5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide

C9H14F2N4O2 — CID 103099366

IUPAC5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCCOCC(F)F)c1N
InChIInChI=1S/C9H14F2N4O2/c1-15-8(12)6(4-14-15)9(16)13-2-3-17-5-7(10)11/h4,7H,2-3,5,12H2,1H3,(H,13,16)
InChIKeyJEBQIMMSMGTYEL-UHFFFAOYSA-N
MW248.23 g/mol
LogP0.01
Rot. Bonds6

About 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide

5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide (PubChem CID 103099366) has the molecular formula C9H14F2N4O2 and a molecular weight of 248.23 g/mol. Its IUPAC name is 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide
PubChem CID103099366
Molecular FormulaC9H14F2N4O2
Molecular Weight248.23 g/mol
Exact Mass248.11
IUPAC Name5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCCOCC(F)F)c1N
InChIInChI=1S/C9H14F2N4O2/c1-15-8(12)6(4-14-15)9(16)13-2-3-17-5-7(10)11/h4,7H,2-3,5,12H2,1H3,(H,13,16)
InChIKeyJEBQIMMSMGTYEL-UHFFFAOYSA-N
XLogP0.01
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide (CID 103099366) is 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NCCOCC(F)F)c1N.
What is the InChIKey of 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is JEBQIMMSMGTYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N4O2/c1-15-8(12)6(4-14-15)9(16)13-2-3-17-5-7(10)11/h4,7H,2-3,5,12H2,1H3,(H,13,16).
What are the key properties of 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide?
5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 248.23 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(2,2-difluoroethoxy)ethyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 103099366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).