ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C27H27N7O2 — CID 14962845

IUPACethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27N7O2/c1-3-9-23-28-26(33-16-7-8-17-33)24(27(35)36-4-2)34(23)18-19-12-14-20(15-13-19)21-10-5-6-11-22(21)25-29-31-32-30-25/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30,31,32)
InChIKeyASWSXBZILNVDRW-UHFFFAOYSA-N
MW481.56 g/mol
LogP4.70
Rot. Bonds9

About ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate

ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 14962845) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
PubChem CID14962845
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Nameethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
SMILESCCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27N7O2/c1-3-9-23-28-26(33-16-7-8-17-33)24(27(35)36-4-2)34(23)18-19-12-14-20(15-13-19)21-10-5-6-11-22(21)25-29-31-32-30-25/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30,31,32)
InChIKeyASWSXBZILNVDRW-UHFFFAOYSA-N
XLogP4.70
TPSA103.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The IUPAC name of ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 14962845) is ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate.
What is the SMILES notation for ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The canonical SMILES for ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCc1nc(-n2cccc2)c(C(=O)OCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
The InChIKey is ASWSXBZILNVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-3-9-23-28-26(33-16-7-8-17-33)24(27(35)36-4-2)34(23)18-19-12-14-20(15-13-19)21-10-5-6-11-22(21)25-29-31-32-30-25/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30,31,32).
What are the key properties of ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate?
ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 481.56 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-propyl-5-pyrrol-1-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 14962845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).