ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate

C26H26N6O3 — CID 69020309

IUPACethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3nnnn3Cc3ccc(OC)cc3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C26H26N6O3/c1-5-22-21(15-27)23(24(31(22)3)26(33)35-6-2)18-9-11-19(12-10-18)25-28-29-30-32(25)16-17-7-13-20(34-4)14-8-17/h7-14H,5-6,16H2,1-4H3
InChIKeyBSAITAUQGRWTGU-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.01
Rot. Bonds8

About ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate

ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 69020309) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID69020309
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Nameethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(-c3nnnn3Cc3ccc(OC)cc3)cc2)c(C#N)c(CC)n1C
InChIInChI=1S/C26H26N6O3/c1-5-22-21(15-27)23(24(31(22)3)26(33)35-6-2)18-9-11-19(12-10-18)25-28-29-30-32(25)16-17-7-13-20(34-4)14-8-17/h7-14H,5-6,16H2,1-4H3
InChIKeyBSAITAUQGRWTGU-UHFFFAOYSA-N
XLogP4.01
TPSA107.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate (CID 69020309) is ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate is CCOC(=O)c1c(-c2ccc(-c3nnnn3Cc3ccc(OC)cc3)cc2)c(C#N)c(CC)n1C.
What is the InChIKey of ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is BSAITAUQGRWTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-5-22-21(15-27)23(24(31(22)3)26(33)35-6-2)18-9-11-19(12-10-18)25-28-29-30-32(25)16-17-7-13-20(34-4)14-8-17/h7-14H,5-6,16H2,1-4H3.
What are the key properties of ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate?
ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-ethyl-3-[4-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69020309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).