methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate

C13H14F3N5O3 — CID 19267779

IUPACmethyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c(C(=O)OC)n1
InChIInChI=1S/C13H14F3N5O3/c1-4-21-6-8(10(19-21)12(23)24-3)17-11(22)7-5-9(13(14,15)16)20(2)18-7/h5-6H,4H2,1-3H3,(H,17,22)
InChIKeyYPYPBKIRECZLHH-UHFFFAOYSA-N
MW345.28 g/mol
LogP1.69
Rot. Bonds4

About methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate

methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate (PubChem CID 19267779) has the molecular formula C13H14F3N5O3 and a molecular weight of 345.28 g/mol. Its IUPAC name is methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
PubChem CID19267779
Molecular FormulaC13H14F3N5O3
Molecular Weight345.28 g/mol
Exact Mass345.10
IUPAC Namemethyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c(C(=O)OC)n1
InChIInChI=1S/C13H14F3N5O3/c1-4-21-6-8(10(19-21)12(23)24-3)17-11(22)7-5-9(13(14,15)16)20(2)18-7/h5-6H,4H2,1-3H3,(H,17,22)
InChIKeyYPYPBKIRECZLHH-UHFFFAOYSA-N
XLogP1.69
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate (CID 19267779) is methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate is CCn1cc(NC(=O)c2cc(C(F)(F)F)n(C)n2)c(C(=O)OC)n1.
What is the InChIKey of methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
The InChIKey is YPYPBKIRECZLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3/c1-4-21-6-8(10(19-21)12(23)24-3)17-11(22)7-5-9(13(14,15)16)20(2)18-7/h5-6H,4H2,1-3H3,(H,17,22).
What are the key properties of methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate?
methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate has a molecular weight of 345.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-4-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 19267779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).