bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile

C21H23N5O7 — CID 176517091

IUPACbis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCCOC(=O)c1cc(CC)cn1N.CCc1cc2c(=O)c(C#N)c[nH]n2c1.O=C=O.O=C=O
InChIInChI=1S/C10H9N3O.C9H14N2O2.2CO2/c1-2-7-3-9-10(14)8(4-11)5-12-13(9)6-7;1-3-7-5-8(11(10)6-7)9(12)13-4-2;2*2-1-3/h3,5-6,12H,2H2,1H3;5-6H,3-4,10H2,1-2H3;;
InChIKeyMQKJSZIBKKZCJI-UHFFFAOYSA-N
MW457.44 g/mol
LogP0.84
Rot. Bonds4

About bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile

bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile (PubChem CID 176517091) has the molecular formula C21H23N5O7 and a molecular weight of 457.44 g/mol. Its IUPAC name is bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile.

Molecular Properties

Compound Namebis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile
PubChem CID176517091
Molecular FormulaC21H23N5O7
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Namebis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile
SMILESCCOC(=O)c1cc(CC)cn1N.CCc1cc2c(=O)c(C#N)c[nH]n2c1.O=C=O.O=C=O
InChIInChI=1S/C10H9N3O.C9H14N2O2.2CO2/c1-2-7-3-9-10(14)8(4-11)5-12-13(9)6-7;1-3-7-5-8(11(10)6-7)9(12)13-4-2;2*2-1-3/h3,5-6,12H,2H2,1H3;5-6H,3-4,10H2,1-2H3;;
InChIKeyMQKJSZIBKKZCJI-UHFFFAOYSA-N
XLogP0.84
TPSA186.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.44
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

ethyl 7-bromo-3-cyano-4-oxo-1H-pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 69326980
ethyl 1-amino-4-methylpyrrole-2-carboxylate
CID 90069465
ethyl 4,5-diamino-2-cyanobenzoate
CID 134651440
ethyl 4-bromo-3-cyano-5-ethylbenzoate
CID 134650263
ethyl 3-cyano-6-(2-hydroxyethyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 15549755
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
ethyl 3-cyano-7-oxo-6-propyl-1H-pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 90417375
ethyl 2-bromo-6-cyano-4-sulfanylbenzoate
CID 134650320
ethyl 5-cyano-2-oxo-6-piperidin-1-yl-1H-pyridine-3-carboxylate
CID 14616716
methyl 1-amino-4-cyanopyrrole-2-carboxylate
CID 59853585
ethyl 2-(chloromethyl)-3-cyano-5-ethylbenzoate
CID 134651201
ethyl 4-(bromomethyl)-2-cyano-6-ethylbenzoate
CID 134650671

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The IUPAC name of bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile (CID 176517091) is bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile.
What is the SMILES notation for bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The canonical SMILES for bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile is CCOC(=O)c1cc(CC)cn1N.CCc1cc2c(=O)c(C#N)c[nH]n2c1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile?
The InChIKey is MQKJSZIBKKZCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O.C9H14N2O2.2CO2/c1-2-7-3-9-10(14)8(4-11)5-12-13(9)6-7;1-3-7-5-8(11(10)6-7)9(12)13-4-2;2*2-1-3/h3,5-6,12H,2H2,1H3;5-6H,3-4,10H2,1-2H3;;.
What are the key properties of bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile?
bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile has a molecular weight of 457.44 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);ethyl 1-amino-4-ethylpyrrole-2-carboxylate;6-ethyl-4-oxo-1H-pyrrolo[1,2-b]pyridazine-3-carbonitrile is sourced from PubChem (CID 176517091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).