1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone

C6H6F3N3O — CID 66467915

IUPAC1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCn1ncc(C(=O)C(F)(F)F)c1N
InChIInChI=1S/C6H6F3N3O/c1-12-5(10)3(2-11-12)4(13)6(7,8)9/h2H,10H2,1H3
InChIKeyOELVNVWSDRINJF-UHFFFAOYSA-N
MW193.13 g/mol
LogP0.75
Rot. Bonds1

About 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone

1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone (PubChem CID 66467915) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone
PubChem CID66467915
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone
SMILESCn1ncc(C(=O)C(F)(F)F)c1N
InChIInChI=1S/C6H6F3N3O/c1-12-5(10)3(2-11-12)4(13)6(7,8)9/h2H,10H2,1H3
InChIKeyOELVNVWSDRINJF-UHFFFAOYSA-N
XLogP0.75
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-1-methyl-1H-pyrazole-4-carboxamide
CID 265696
1-(5-Amino-1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 11412428
1-(1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)ethan-1-one
CID 62727454
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 45602078
1-(1-ethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
CID 45602081
1-(5-fluoro-1-methyl-1H-pyrazol-4-yl)ethan-1-one
CID 115011460
1-(3-amino-1-isopropyl-1H-pyrazol-4-yl)ethanone
CID 51034229
5-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 57556210
1-(1-(Trifluoromethyl)-1H-pyrazol-4-yl)ethan-1-one
CID 98786337
5-Amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
CID 119054155
1-[1-(difluoromethyl)-1H-pyrazol-4-yl]ethan-1-one
CID 122241054
1-[3-Amino-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanone
CID 126498078

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone (CID 66467915) is 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone is Cn1ncc(C(=O)C(F)(F)F)c1N.
What is the InChIKey of 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is OELVNVWSDRINJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c1-12-5(10)3(2-11-12)4(13)6(7,8)9/h2H,10H2,1H3.
What are the key properties of 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone?
1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 193.13 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-methylpyrazol-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 66467915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).