[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C16H13F6N5O4 — CID 31212890

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H13F6N5O4/c1-8-10(5-25-27(8)11-3-2-9(4-23-11)16(20,21)22)13(29)31-6-12(28)26-14(30)24-7-15(17,18)19/h2-5H,6-7H2,1H3,(H2,24,26,28,30)
InChIKeyRJTPKDCBWUFHQD-UHFFFAOYSA-N
MW453.30 g/mol
LogP2.14
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 31212890) has the molecular formula C16H13F6N5O4 and a molecular weight of 453.30 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID31212890
Molecular FormulaC16H13F6N5O4
Molecular Weight453.30 g/mol
Exact Mass453.09
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C16H13F6N5O4/c1-8-10(5-25-27(8)11-3-2-9(4-23-11)16(20,21)22)13(29)31-6-12(28)26-14(30)24-7-15(17,18)19/h2-5H,6-7H2,1H3,(H2,24,26,28,30)
InChIKeyRJTPKDCBWUFHQD-UHFFFAOYSA-N
XLogP2.14
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31211449
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545328
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55510489
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31213264
5-methyl-N-[2-(2,2,2-trifluoroethylcarbamoyl)phenyl]-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 34761380
N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 110000971
N-methoxy-N,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46577649
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55509358
N,5-dimethyl-N-(2-methylpropyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 134059010
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31212460
N-[2-(2,6-dimethylphenoxy)ethyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 55717058
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 31212890) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is Cc1c(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is RJTPKDCBWUFHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N5O4/c1-8-10(5-25-27(8)11-3-2-9(4-23-11)16(20,21)22)13(29)31-6-12(28)26-14(30)24-7-15(17,18)19/h2-5H,6-7H2,1H3,(H2,24,26,28,30).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 453.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 31212890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).