[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C14H12F3N5O4 — CID 31211449

IUPAC[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(N)=O)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H12F3N5O4/c1-7-9(12(24)26-6-11(23)21-13(18)25)5-20-22(7)10-3-2-8(4-19-10)14(15,16)17/h2-5H,6H2,1H3,(H3,18,21,23,25)
InChIKeyPNSSCOXMOCXNJT-UHFFFAOYSA-N
MW371.28 g/mol
LogP0.95
Rot. Bonds4

About [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 31211449) has the molecular formula C14H12F3N5O4 and a molecular weight of 371.28 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID31211449
Molecular FormulaC14H12F3N5O4
Molecular Weight371.28 g/mol
Exact Mass371.08
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)NC(N)=O)cnn1-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H12F3N5O4/c1-7-9(12(24)26-6-11(23)21-13(18)25)5-20-22(7)10-3-2-8(4-19-10)14(15,16)17/h2-5H,6H2,1H3,(H3,18,21,23,25)
InChIKeyPNSSCOXMOCXNJT-UHFFFAOYSA-N
XLogP0.95
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31212890
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46545328
[2-oxo-2-[2-(2-oxopyrrolidin-1-yl)anilino]ethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 31213264
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55510489
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55509358
N-(1-hydroxy-2-methylpropan-2-yl)-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 110000971
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 55511344
N-methoxy-N,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46577649
[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-[4-(diethylamino)phenyl]-5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 46581688
[1-(cyclopentylamino)-1-oxopropan-2-yl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
CID 46512074
N,5-dimethyl-N-(2-methylpropyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxamide
CID 134059010

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 31211449) is [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is Cc1c(C(=O)OCC(=O)NC(N)=O)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is PNSSCOXMOCXNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O4/c1-7-9(12(24)26-6-11(23)21-13(18)25)5-20-22(7)10-3-2-8(4-19-10)14(15,16)17/h2-5H,6H2,1H3,(H3,18,21,23,25).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 31211449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).