[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate

C13H11F3N4O4 — CID 40665688

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H11F3N4O4/c14-13(15,16)6-17-12(23)18-9(21)5-24-11(22)10-7-3-1-2-4-8(7)19-20-10/h1-4H,5-6H2,(H,19,20)(H2,17,18,21,23)
InChIKeyKDQRXAUZWGATGK-UHFFFAOYSA-N
MW344.25 g/mol
LogP1.11
Rot. Bonds4

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate (PubChem CID 40665688) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate
PubChem CID40665688
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NCC(F)(F)F
InChIInChI=1S/C13H11F3N4O4/c14-13(15,16)6-17-12(23)18-9(21)5-24-11(22)10-7-3-1-2-4-8(7)19-20-10/h1-4H,5-6H2,(H,19,20)(H2,17,18,21,23)
InChIKeyKDQRXAUZWGATGK-UHFFFAOYSA-N
XLogP1.11
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2626910
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534586
[2-(tert-butylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534563
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 4792568
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956597
[2-(naphthalen-1-ylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2478469
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534537
[2-oxo-2-(2-phenylpropylamino)ethyl] 1H-indazole-3-carboxylate
CID 16525548
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1H-indazole-3-carboxylate
CID 4676467
[2-(4-ethoxyanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2346483
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540380
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 4-iodobenzoate
CID 26734941

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate (CID 40665688) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate?
The InChIKey is KDQRXAUZWGATGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c14-13(15,16)6-17-12(23)18-9(21)5-24-11(22)10-7-3-1-2-4-8(7)19-20-10/h1-4H,5-6H2,(H,19,20)(H2,17,18,21,23).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate has a molecular weight of 344.25 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 40665688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).