methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate

C14H14N4O4 — CID 3791112

IUPACmethyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)CC#N)nc1
InChIInChI=1S/C14H14N4O4/c1-22-14(21)10-3-4-11(16-9-10)13(20)18-8-2-7-17(18)12(19)5-6-15/h3-4,9H,2,5,7-8H2,1H3
InChIKeyRHNKYJVJGLIDAD-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.37
Rot. Bonds3

About methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate

methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 3791112) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID3791112
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Namemethyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCCN2C(=O)CC#N)nc1
InChIInChI=1S/C14H14N4O4/c1-22-14(21)10-3-4-11(16-9-10)13(20)18-8-2-7-17(18)12(19)5-6-15/h3-4,9H,2,5,7-8H2,1H3
InChIKeyRHNKYJVJGLIDAD-UHFFFAOYSA-N
XLogP0.37
TPSA103.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate (CID 3791112) is methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCCN2C(=O)CC#N)nc1.
What is the InChIKey of methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is RHNKYJVJGLIDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-22-14(21)10-3-4-11(16-9-10)13(20)18-8-2-7-17(18)12(19)5-6-15/h3-4,9H,2,5,7-8H2,1H3.
What are the key properties of methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 302.29 g/mol, XLogP of 0.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(2-cyanoacetyl)pyrazolidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 3791112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).