N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide

C9H13F3N4O — CID 79523489

IUPACN-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide
SMILESCn1ncc(CNC(=O)CCC(F)(F)F)c1N
InChIInChI=1S/C9H13F3N4O/c1-16-8(13)6(5-15-16)4-14-7(17)2-3-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,17)
InChIKeyFJAXVBFUUANDNN-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.96
Rot. Bonds4

About N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide

N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide (PubChem CID 79523489) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide
PubChem CID79523489
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC NameN-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide
SMILESCn1ncc(CNC(=O)CCC(F)(F)F)c1N
InChIInChI=1S/C9H13F3N4O/c1-16-8(13)6(5-15-16)4-14-7(17)2-3-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,17)
InChIKeyFJAXVBFUUANDNN-UHFFFAOYSA-N
XLogP0.96
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide (CID 79523489) is N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide is Cn1ncc(CNC(=O)CCC(F)(F)F)c1N.
What is the InChIKey of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide?
The InChIKey is FJAXVBFUUANDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-16-8(13)6(5-15-16)4-14-7(17)2-3-9(10,11)12/h5H,2-4,13H2,1H3,(H,14,17).
What are the key properties of N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide?
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide has a molecular weight of 250.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 79523489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).