5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide

C7H8BrF3N4O — CID 162755930

IUPAC5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
SMILESCC(n1nc(Br)c(C(N)=O)c1N)C(F)(F)F
InChIInChI=1S/C7H8BrF3N4O/c1-2(7(9,10)11)15-5(12)3(6(13)16)4(8)14-15/h2H,12H2,1H3,(H2,13,16)
InChIKeyIJTGFSNLZAJVNP-UHFFFAOYSA-N
MW301.07 g/mol
LogP1.45
Rot. Bonds2

About 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide

5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide (PubChem CID 162755930) has the molecular formula C7H8BrF3N4O and a molecular weight of 301.07 g/mol. Its IUPAC name is 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
PubChem CID162755930
Molecular FormulaC7H8BrF3N4O
Molecular Weight301.07 g/mol
Exact Mass299.98
IUPAC Name5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
SMILESCC(n1nc(Br)c(C(N)=O)c1N)C(F)(F)F
InChIInChI=1S/C7H8BrF3N4O/c1-2(7(9,10)11)15-5(12)3(6(13)16)4(8)14-15/h2H,12H2,1H3,(H2,13,16)
InChIKeyIJTGFSNLZAJVNP-UHFFFAOYSA-N
XLogP1.45
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.07
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-3-bromo-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide
CID 162755927
5-Amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide;ethane
CID 162755929
5-Amino-3-fluoro-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 162755954
3-Bromo-1-methyl-5-(3,3,3-trifluoropropyl)pyrazolo[5,4-d]pyrimidin-4-one
CID 60238266
5-Amino-3-bromo-1-ethylpyrazole-4-carboxamide
CID 118024604
3-Bromo-1-methyl-5-(methylamino)pyrazole-4-carboxamide
CID 118024696
5-Amino-3-bromo-1-methyl-1H-pyrazole-4-carboxamide
CID 118024877
5-Amino-3-bromo-1-cyclopentylpyrazole-4-carboxamide
CID 129248362
5-Amino-3-bromo-1-isopropyl-1H-pyrazole-4-carboxamide
CID 130067081
5-Amino-1-(azetidin-3-yl)-3-bromopyrazole-4-carboxamide
CID 162380805
5-amino-3-bromo-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
CID 162738738
3-Bromo-5-(methylamino)-1-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 164780221

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide (CID 162755930) is 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide is CC(n1nc(Br)c(C(N)=O)c1N)C(F)(F)F.
What is the InChIKey of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?
The InChIKey is IJTGFSNLZAJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF3N4O/c1-2(7(9,10)11)15-5(12)3(6(13)16)4(8)14-15/h2H,12H2,1H3,(H2,13,16).
What are the key properties of 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide?
5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide has a molecular weight of 301.07 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 162755930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).