1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide

C9H13F3N4O — CID 118141044

IUPAC1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide
SMILESCn1ncc(C(N)=O)c1NCCCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-16-8(6(5-15-16)7(13)17)14-4-2-3-9(10,11)12/h5,14H,2-4H2,1H3,(H2,13,17)
InChIKeyXVUVECXUAIFOEJ-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.27
Rot. Bonds5

About 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide

1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide (PubChem CID 118141044) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide
PubChem CID118141044
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide
SMILESCn1ncc(C(N)=O)c1NCCCC(F)(F)F
InChIInChI=1S/C9H13F3N4O/c1-16-8(6(5-15-16)7(13)17)14-4-2-3-9(10,11)12/h5,14H,2-4H2,1H3,(H2,13,17)
InChIKeyXVUVECXUAIFOEJ-UHFFFAOYSA-N
XLogP1.27
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide (CID 118141044) is 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide is Cn1ncc(C(N)=O)c1NCCCC(F)(F)F.
What is the InChIKey of 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide?
The InChIKey is XVUVECXUAIFOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-16-8(6(5-15-16)7(13)17)14-4-2-3-9(10,11)12/h5,14H,2-4H2,1H3,(H2,13,17).
What are the key properties of 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide?
1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide has a molecular weight of 250.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(4,4,4-trifluorobutylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 118141044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).