5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide

C9H13F3N4O2 — CID 115330885

IUPAC5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCCOCC(F)(F)F)c1N
InChIInChI=1S/C9H13F3N4O2/c1-16-7(13)6(4-15-16)8(17)14-2-3-18-5-9(10,11)12/h4H,2-3,5,13H2,1H3,(H,14,17)
InChIKeyWUVYJCUCCUCJCV-UHFFFAOYSA-N
MW266.22 g/mol
LogP0.31
Rot. Bonds5

About 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide

5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide (PubChem CID 115330885) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide
PubChem CID115330885
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NCCOCC(F)(F)F)c1N
InChIInChI=1S/C9H13F3N4O2/c1-16-7(13)6(4-15-16)8(17)14-2-3-18-5-9(10,11)12/h4H,2-3,5,13H2,1H3,(H,14,17)
InChIKeyWUVYJCUCCUCJCV-UHFFFAOYSA-N
XLogP0.31
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.31
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-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide (CID 115330885) is 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide is Cn1ncc(C(=O)NCCOCC(F)(F)F)c1N.
What is the InChIKey of 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide?
The InChIKey is WUVYJCUCCUCJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-16-7(13)6(4-15-16)8(17)14-2-3-18-5-9(10,11)12/h4H,2-3,5,13H2,1H3,(H,14,17).
What are the key properties of 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide?
5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide has a molecular weight of 266.22 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 115330885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).