[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate

C15H14N4O3 — CID 18127908

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(C#N)c2)n(C)n1
InChIInChI=1S/C15H14N4O3/c1-10-6-13(19(2)18-10)17-14(20)9-22-15(21)12-5-3-4-11(7-12)8-16/h3-7H,9H2,1-2H3,(H,17,20)
InChIKeyDNOOQDVDWFQWDU-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.40
Rot. Bonds4

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate (PubChem CID 18127908) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
PubChem CID18127908
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cccc(C#N)c2)n(C)n1
InChIInChI=1S/C15H14N4O3/c1-10-6-13(19(2)18-10)17-14(20)9-22-15(21)12-5-3-4-11(7-12)8-16/h3-7H,9H2,1-2H3,(H,17,20)
InChIKeyDNOOQDVDWFQWDU-UHFFFAOYSA-N
XLogP1.40
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-methylsulfonylbenzoate
CID 41163193
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626180
[2-(2-ethylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 7454911
[2-(2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626277
[2-(4-ethoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626294
[2-(methylcarbamoylamino)-2-oxoethyl] 3-cyanobenzoate
CID 2635537
1-[(3-cyanophenyl)methyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 47198183
propyl 3-cyanobenzoate
CID 43389575
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 2626390
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 41161348
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626302

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate (CID 18127908) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate is Cc1cc(NC(=O)COC(=O)c2cccc(C#N)c2)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate?
The InChIKey is DNOOQDVDWFQWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-10-6-13(19(2)18-10)17-14(20)9-22-15(21)12-5-3-4-11(7-12)8-16/h3-7H,9H2,1-2H3,(H,17,20).
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate has a molecular weight of 298.30 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] 3-cyanobenzoate is sourced from PubChem (CID 18127908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).