methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate

C27H26N8O2 — CID 15187688

IUPACmethyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate
SMILESCCCCc1nc(-c2ccc(C(=O)OC)nn2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N8O2/c1-3-4-9-25-28-24(22-14-15-23(30-29-22)27(36)37-2)17-35(25)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-31-33-34-32-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,31,32,33,34)
InChIKeyXJWKQZJAAMLZEY-UHFFFAOYSA-N
MW494.56 g/mol
LogP4.36
Rot. Bonds9

About methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate

methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate (PubChem CID 15187688) has the molecular formula C27H26N8O2 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate
PubChem CID15187688
Molecular FormulaC27H26N8O2
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Namemethyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate
SMILESCCCCc1nc(-c2ccc(C(=O)OC)nn2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26N8O2/c1-3-4-9-25-28-24(22-14-15-23(30-29-22)27(36)37-2)17-35(25)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-31-33-34-32-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,31,32,33,34)
InChIKeyXJWKQZJAAMLZEY-UHFFFAOYSA-N
XLogP4.36
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate (CID 15187688) is methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate is CCCCc1nc(-c2ccc(C(=O)OC)nn2)cn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate?
The InChIKey is XJWKQZJAAMLZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O2/c1-3-4-9-25-28-24(22-14-15-23(30-29-22)27(36)37-2)17-35(25)16-18-10-12-19(13-11-18)20-7-5-6-8-21(20)26-31-33-34-32-26/h5-8,10-15,17H,3-4,9,16H2,1-2H3,(H,31,32,33,34).
What are the key properties of methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate?
methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 15187688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).