1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid

C12H12F3N5O4 — CID 19502323

IUPAC1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)n1)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C12H12F3N5O4/c13-12(14,15)6-24-7-20-4-8(3-16-20)17-10(21)5-19-2-1-9(18-19)11(22)23/h1-4H,5-7H2,(H,17,21)(H,22,23)
InChIKeyBKWMQZCJATYRTQ-UHFFFAOYSA-N
MW347.25 g/mol
LogP0.95
Rot. Bonds7

About 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid

1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid (PubChem CID 19502323) has the molecular formula C12H12F3N5O4 and a molecular weight of 347.25 g/mol. Its IUPAC name is 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
PubChem CID19502323
Molecular FormulaC12H12F3N5O4
Molecular Weight347.25 g/mol
Exact Mass347.08
IUPAC Name1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
SMILESO=C(Cn1ccc(C(=O)O)n1)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C12H12F3N5O4/c13-12(14,15)6-24-7-20-4-8(3-16-20)17-10(21)5-19-2-1-9(18-19)11(22)23/h1-4H,5-7H2,(H,17,21)(H,22,23)
InChIKeyBKWMQZCJATYRTQ-UHFFFAOYSA-N
XLogP0.95
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

2-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 19485688
3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19470410
1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470809
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19525380
1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502079
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19519608
2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19526355
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19515876
2-naphthalen-2-yloxy-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340669
2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340670
3-(1H-indol-3-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
CID 19340671

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid (CID 19502323) is 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid is O=C(Cn1ccc(C(=O)O)n1)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid?
The InChIKey is BKWMQZCJATYRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O4/c13-12(14,15)6-24-7-20-4-8(3-16-20)17-10(21)5-19-2-1-9(18-19)11(22)23/h1-4H,5-7H2,(H,17,21)(H,22,23).
What are the key properties of 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid?
1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid has a molecular weight of 347.25 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19502323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).