1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid

C13H12F3N3O3S — CID 146141641

IUPAC1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid
SMILESCC(NC(=O)Cn1cc(C(=O)O)cn1)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3O3S/c1-7(9-2-3-10(23-9)13(14,15)16)18-11(20)6-19-5-8(4-17-19)12(21)22/h2-5,7H,6H2,1H3,(H,18,20)(H,21,22)
InChIKeyIVCLRSIQHJTCGA-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.54
Rot. Bonds5

About 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid

1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid (PubChem CID 146141641) has the molecular formula C13H12F3N3O3S and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid
PubChem CID146141641
Molecular FormulaC13H12F3N3O3S
Molecular Weight347.32 g/mol
Exact Mass347.06
IUPAC Name1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid
SMILESCC(NC(=O)Cn1cc(C(=O)O)cn1)c1ccc(C(F)(F)F)s1
InChIInChI=1S/C13H12F3N3O3S/c1-7(9-2-3-10(23-9)13(14,15)16)18-11(20)6-19-5-8(4-17-19)12(21)22/h2-5,7H,6H2,1H3,(H,18,20)(H,21,22)
InChIKeyIVCLRSIQHJTCGA-UHFFFAOYSA-N
XLogP2.54
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 146136990
1-[2-oxo-2-[1-[3-(trifluoromethyl)pyrazol-1-yl]propan-2-ylamino]ethyl]pyrazole-4-carboxylic acid
CID 19502844
2-(4-methyl-1,3-thiazol-5-yl)-N-[1-[5-(trifluoromethyl)thiophen-2-yl]ethyl]acetamide
CID 166310725
1-[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 29089861
1-[2-(3-methylbutylamino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19622293
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
1-(2-methylidenebutyl)pyrazole-4-carboxylic acid
CID 66045018
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
1-(2,2-difluoropropyl)pyrazole-4-carboxylic acid
CID 84662382
1-(3,3-dimethyl-2-oxobutyl)pyrazole-4-carboxylic acid
CID 121200111
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
2-(4-bromopyrazol-1-yl)-N-(1-phenylethyl)acetamide
CID 19524551

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid (CID 146141641) is 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid is CC(NC(=O)Cn1cc(C(=O)O)cn1)c1ccc(C(F)(F)F)s1.
What is the InChIKey of 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid?
The InChIKey is IVCLRSIQHJTCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3S/c1-7(9-2-3-10(23-9)13(14,15)16)18-11(20)6-19-5-8(4-17-19)12(21)22/h2-5,7H,6H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid?
1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid has a molecular weight of 347.32 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[1-[5-(trifluoromethyl)thiophen-2-yl]ethylamino]ethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 146141641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).