ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate

C19H22N4O3 — CID 133387197

IUPACethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccc(C(=O)Nc3ccccc3)nn2)C1
InChIInChI=1S/C19H22N4O3/c1-3-26-18(25)19(2)11-12-23(13-19)16-10-9-15(21-22-16)17(24)20-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3,(H,20,24)
InChIKeySQLHAWKYPATQOL-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.51
Rot. Bonds5

About ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate

ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate (PubChem CID 133387197) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate
PubChem CID133387197
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nameethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2ccc(C(=O)Nc3ccccc3)nn2)C1
InChIInChI=1S/C19H22N4O3/c1-3-26-18(25)19(2)11-12-23(13-19)16-10-9-15(21-22-16)17(24)20-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3,(H,20,24)
InChIKeySQLHAWKYPATQOL-UHFFFAOYSA-N
XLogP2.51
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate (CID 133387197) is ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2ccc(C(=O)Nc3ccccc3)nn2)C1.
What is the InChIKey of ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate?
The InChIKey is SQLHAWKYPATQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-26-18(25)19(2)11-12-23(13-19)16-10-9-15(21-22-16)17(24)20-14-7-5-4-6-8-14/h4-10H,3,11-13H2,1-2H3,(H,20,24).
What are the key properties of ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate?
ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 133387197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).