methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate

C14H16F3N5O3 — CID 110280782

IUPACmethyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2ccc(C(F)(F)F)n2)c(C)nn1C
InChIInChI=1S/C14H16F3N5O3/c1-7-10(11(13(24)25-4)21(3)19-7)18-12(23)8(2)22-6-5-9(20-22)14(15,16)17/h5-6,8H,1-4H3,(H,18,23)
InChIKeyVUKSNZVKEFUZIB-UHFFFAOYSA-N
MW359.31 g/mol
LogP1.93
Rot. Bonds4

About methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate

methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate (PubChem CID 110280782) has the molecular formula C14H16F3N5O3 and a molecular weight of 359.31 g/mol. Its IUPAC name is methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate
PubChem CID110280782
Molecular FormulaC14H16F3N5O3
Molecular Weight359.31 g/mol
Exact Mass359.12
IUPAC Namemethyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)n2ccc(C(F)(F)F)n2)c(C)nn1C
InChIInChI=1S/C14H16F3N5O3/c1-7-10(11(13(24)25-4)21(3)19-7)18-12(23)8(2)22-6-5-9(20-22)14(15,16)17/h5-6,8H,1-4H3,(H,18,23)
InChIKeyVUKSNZVKEFUZIB-UHFFFAOYSA-N
XLogP1.93
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280779
methyl 4-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280778
(2R)-N-(1,2-oxazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 35327611
(2S)-N-(2-methylsulfanylphenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 96540208
N-[4-(methoxymethyl)-2-pyridinyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 136557445
methyl 1,3-dimethyl-4-[(2,3,4,5,6-pentafluorobenzoyl)amino]pyrazole-5-carboxylate
CID 95749126
methyl 5-[1-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]furan-2-carboxylate
CID 79084342
N-(2-methoxy-1,3-benzothiazol-6-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 155961991
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55404351
methyl 4-[2-(3-chlorophenoxy)propanoylamino]-1,3-dimethylpyrazole-5-carboxylate
CID 110280784
methyl 4-(3,3-dimethylbutanoylamino)-1,3-dimethylpyrazole-5-carboxylate
CID 95749097
(2R)-N-(5-pyridin-4-yl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 95752917

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate?
The IUPAC name of methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate (CID 110280782) is methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate?
The canonical SMILES for methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate is COC(=O)c1c(NC(=O)C(C)n2ccc(C(F)(F)F)n2)c(C)nn1C.
What is the InChIKey of methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate?
The InChIKey is VUKSNZVKEFUZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5O3/c1-7-10(11(13(24)25-4)21(3)19-7)18-12(23)8(2)22-6-5-9(20-22)14(15,16)17/h5-6,8H,1-4H3,(H,18,23).
What are the key properties of methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate?
methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate has a molecular weight of 359.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dimethyl-4-[2-[3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]pyrazole-5-carboxylate is sourced from PubChem (CID 110280782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).