methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate

C16H15FN4O3 — CID 4879113

IUPACmethyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O3/c1-24-14(22)9-19-16(23)13-10-21(8-2-7-18)20-15(13)11-3-5-12(17)6-4-11/h3-6,10H,2,8-9H2,1H3,(H,19,23)
InChIKeyQETNGKVYKMPUHJ-UHFFFAOYSA-N
MW330.32 g/mol
LogP1.51
Rot. Bonds6

About methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate

methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate (PubChem CID 4879113) has the molecular formula C16H15FN4O3 and a molecular weight of 330.32 g/mol. Its IUPAC name is methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate
PubChem CID4879113
Molecular FormulaC16H15FN4O3
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Namemethyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1
InChIInChI=1S/C16H15FN4O3/c1-24-14(22)9-19-16(23)13-10-21(8-2-7-18)20-15(13)11-3-5-12(17)6-4-11/h3-6,10H,2,8-9H2,1H3,(H,19,23)
InChIKeyQETNGKVYKMPUHJ-UHFFFAOYSA-N
XLogP1.51
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate (CID 4879113) is methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate is COC(=O)CNC(=O)c1cn(CCC#N)nc1-c1ccc(F)cc1.
What is the InChIKey of methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate?
The InChIKey is QETNGKVYKMPUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4O3/c1-24-14(22)9-19-16(23)13-10-21(8-2-7-18)20-15(13)11-3-5-12(17)6-4-11/h3-6,10H,2,8-9H2,1H3,(H,19,23).
What are the key properties of methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate?
methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate has a molecular weight of 330.32 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazole-4-carbonyl]amino]acetate is sourced from PubChem (CID 4879113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).