ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate

C9H10F3N3O3 — CID 110461283

IUPACethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)n[nH]c1C
InChIInChI=1S/C9H10F3N3O3/c1-3-18-7(16)5-4(2)14-15-6(5)13-8(17)9(10,11)12/h3H2,1-2H3,(H2,13,14,15,17)
InChIKeyUGTPSMDONBCKMH-UHFFFAOYSA-N
MW265.19 g/mol
LogP1.40
Rot. Bonds3

About ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate (PubChem CID 110461283) has the molecular formula C9H10F3N3O3 and a molecular weight of 265.19 g/mol. Its IUPAC name is ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
PubChem CID110461283
Molecular FormulaC9H10F3N3O3
Molecular Weight265.19 g/mol
Exact Mass265.07
IUPAC Nameethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(F)(F)F)n[nH]c1C
InChIInChI=1S/C9H10F3N3O3/c1-3-18-7(16)5-4(2)14-15-6(5)13-8(17)9(10,11)12/h3H2,1-2H3,(H2,13,14,15,17)
InChIKeyUGTPSMDONBCKMH-UHFFFAOYSA-N
XLogP1.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.19
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-amino-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate
CID 2315464
ethyl 5-methyl-3-(3-methylbutanoylamino)-1H-pyrazole-4-carboxylate
CID 110460684
ethyl 3-[[2-(dimethylamino)acetyl]amino]-5-methyl-1H-pyrazole-4-carboxylate
CID 110479738
ethyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82881459
ethyl 5-methyl-3-(pyrrolidine-2-carbonylamino)-1H-pyrazole-4-carboxylate
CID 110461403
ethyl 5-methyl-3-[(1-methylpyrrole-2-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 110467081
ethyl 3-(benzylamino)-5-methyl-1H-pyrazole-4-carboxylate
CID 852511
5-methyl-3-[(4,4,4-trifluoro-3-oxobutanoyl)amino]-1H-pyrazole-4-carboxylic acid
CID 110479400
ethyl 3-bromo-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 83401817
ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
4-ethoxycarbonyl-5-methyl-1H-pyrazole-3-sulfinic acid
CID 165455578
ethyl 5-methyl-3-(2-sulfamoylpropan-2-yl)-1H-pyrazole-4-carboxylate
CID 70426989

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate (CID 110461283) is ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(NC(=O)C(F)(F)F)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
The InChIKey is UGTPSMDONBCKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O3/c1-3-18-7(16)5-4(2)14-15-6(5)13-8(17)9(10,11)12/h3H2,1-2H3,(H2,13,14,15,17).
What are the key properties of ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate has a molecular weight of 265.19 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 110461283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).