1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone

C6H6F3N3O — CID 110461269

IUPAC1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(N)n(C(=O)C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-3-2-4(10)12(11-3)5(13)6(7,8)9/h2H,10H2,1H3
InChIKeyRFCOTRXBDLMDNQ-UHFFFAOYSA-N
MW193.13 g/mol
LogP0.98
Rot. Bonds

About 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone

1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone (PubChem CID 110461269) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone
PubChem CID110461269
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone
SMILESCc1cc(N)n(C(=O)C(F)(F)F)n1
InChIInChI=1S/C6H6F3N3O/c1-3-2-4(10)12(11-3)5(13)6(7,8)9/h2H,10H2,1H3
InChIKeyRFCOTRXBDLMDNQ-UHFFFAOYSA-N
XLogP0.98
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-amino-3-methylpyrazol-1-yl)-2,2-dimethylpropan-1-one
CID 110460709
5-amino-3-methylpyrazole-1-carbothioamide
CID 102476487
2-amino-1-(5-amino-3-methylpyrazol-1-yl)ethanone
CID 83618012
methyl 5-amino-3-methylpyrazole-1-carboxylate
CID 110459451
5-amino-N,N,3-trimethylpyrazole-1-carboxamide
CID 18339347
(5-amino-3-methylpyrazol-1-yl)-(4-aminophenyl)methanone
CID 110462579
1-(5-amino-3-methylpyrazol-1-yl)-3-methyl-3-(methylamino)butan-1-one
CID 110838306
(5-amino-3-methylpyrazol-1-yl)-(4-methoxyphenyl)methanone
CID 91256750
(5-amino-3-methylpyrazol-1-yl)-(2-aminophenyl)methanone
CID 110465642
(5-amino-3-methylpyrazol-1-yl)-(3-methylphenyl)methanone
CID 110462429
(5-amino-3-methylpyrazol-1-yl)-(1H-imidazol-2-yl)methanone
CID 110466411
1-(5-amino-3-methylpyrazol-1-yl)-2-methyl-3-(methylamino)propan-1-one
CID 83618252

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone (CID 110461269) is 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone is Cc1cc(N)n(C(=O)C(F)(F)F)n1.
What is the InChIKey of 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is RFCOTRXBDLMDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c1-3-2-4(10)12(11-3)5(13)6(7,8)9/h2H,10H2,1H3.
What are the key properties of 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone?
1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 193.13 g/mol, XLogP of 0.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3-methylpyrazol-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 110461269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).