ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate

C14H18N4O2 — CID 118614831

IUPACethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(C#N)C2)n(C)n1
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-7-13(17(3)16-12)11-8-18(9-15)6-5-10(11)2/h7H,4-6,8H2,1-3H3
InChIKeyVFYIWTPOXHRARX-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.56
Rot. Bonds3

About ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate

ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate (PubChem CID 118614831) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
PubChem CID118614831
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nameethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C2=C(C)CCN(C#N)C2)n(C)n1
InChIInChI=1S/C14H18N4O2/c1-4-20-14(19)12-7-13(17(3)16-12)11-8-18(9-15)6-5-10(11)2/h7H,4-6,8H2,1-3H3
InChIKeyVFYIWTPOXHRARX-UHFFFAOYSA-N
XLogP1.56
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate (CID 118614831) is ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate is CCOC(=O)c1cc(C2=C(C)CCN(C#N)C2)n(C)n1.
What is the InChIKey of ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
The InChIKey is VFYIWTPOXHRARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-4-20-14(19)12-7-13(17(3)16-12)11-8-18(9-15)6-5-10(11)2/h7H,4-6,8H2,1-3H3.
What are the key properties of ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate?
ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1-cyano-4-methyl-3,6-dihydro-2H-pyridin-5-yl)-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 118614831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).