methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate

C27H24N8O2 — CID 14962851

IUPACmethyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate
SMILESCCCc1nc(-n2cccc2C(=O)OC)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H24N8O2/c1-3-7-24-29-26(34-15-6-10-22(34)27(36)37-2)23(16-28)35(24)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)25-30-32-33-31-25/h4-6,8-15H,3,7,17H2,1-2H3,(H,30,31,32,33)
InChIKeyXOHQNCNSUJSPAP-UHFFFAOYSA-N
MW492.54 g/mol
LogP4.18
Rot. Bonds8

About methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate

methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate (PubChem CID 14962851) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate
PubChem CID14962851
Molecular FormulaC27H24N8O2
Molecular Weight492.54 g/mol
Exact Mass492.20
IUPAC Namemethyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate
SMILESCCCc1nc(-n2cccc2C(=O)OC)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H24N8O2/c1-3-7-24-29-26(34-15-6-10-22(34)27(36)37-2)23(16-28)35(24)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)25-30-32-33-31-25/h4-6,8-15H,3,7,17H2,1-2H3,(H,30,31,32,33)
InChIKeyXOHQNCNSUJSPAP-UHFFFAOYSA-N
XLogP4.18
TPSA127.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate (CID 14962851) is methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate is CCCc1nc(-n2cccc2C(=O)OC)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate?
The InChIKey is XOHQNCNSUJSPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-3-7-24-29-26(34-15-6-10-22(34)27(36)37-2)23(16-28)35(24)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)25-30-32-33-31-25/h4-6,8-15H,3,7,17H2,1-2H3,(H,30,31,32,33).
What are the key properties of methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate?
methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-cyano-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyrrole-2-carboxylate is sourced from PubChem (CID 14962851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).