ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate

C22H20N4O4 — CID 69021544

IUPACethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ncccc3[N+](=O)[O-])cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C22H20N4O4/c1-4-17-16(13-23)19(21(25(17)3)22(27)30-5-2)14-8-10-15(11-9-14)20-18(26(28)29)7-6-12-24-20/h6-12H,4-5H2,1-3H3
InChIKeyRXPJQBFQTSMKKK-UHFFFAOYSA-N
MW404.43 g/mol
LogP4.27
Rot. Bonds6

About ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate

ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate (PubChem CID 69021544) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate
PubChem CID69021544
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Nameethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3ncccc3[N+](=O)[O-])cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C22H20N4O4/c1-4-17-16(13-23)19(21(25(17)3)22(27)30-5-2)14-8-10-15(11-9-14)20-18(26(28)29)7-6-12-24-20/h6-12H,4-5H2,1-3H3
InChIKeyRXPJQBFQTSMKKK-UHFFFAOYSA-N
XLogP4.27
TPSA111.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate (CID 69021544) is ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3ncccc3[N+](=O)[O-])cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is RXPJQBFQTSMKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-4-17-16(13-23)19(21(25(17)3)22(27)30-5-2)14-8-10-15(11-9-14)20-18(26(28)29)7-6-12-24-20/h6-12H,4-5H2,1-3H3.
What are the key properties of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate?
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(3-nitro-2-pyridinyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 69021544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).