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

C19H20N6O2 — CID 70334718

IUPACethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3nnn(C)n3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C19H20N6O2/c1-5-15-14(11-20)16(17(24(15)3)19(26)27-6-2)12-7-9-13(10-8-12)18-21-23-25(4)22-18/h7-10H,5-6H2,1-4H3
InChIKeyFNCJOTZFMMASGS-UHFFFAOYSA-N
MW364.41 g/mol
LogP2.49
Rot. Bonds5

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

ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 70334718) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
PubChem CID70334718
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Nameethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3nnn(C)n3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C19H20N6O2/c1-5-15-14(11-20)16(17(24(15)3)19(26)27-6-2)12-7-9-13(10-8-12)18-21-23-25(4)22-18/h7-10H,5-6H2,1-4H3
InChIKeyFNCJOTZFMMASGS-UHFFFAOYSA-N
XLogP2.49
TPSA98.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate (CID 70334718) is ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3nnn(C)n3)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is FNCJOTZFMMASGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-5-15-14(11-20)16(17(24(15)3)19(26)27-6-2)12-7-9-13(10-8-12)18-21-23-25(4)22-18/h7-10H,5-6H2,1-4H3.
What are the key properties of ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate?
ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 364.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(2-methyltetrazol-5-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 70334718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).