methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate

C44H44N6O2 — CID 67756670

IUPACmethyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
SMILESCCCCN1NC(CC)C(C(=O)OC)=C1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C44H44N6O2/c1-4-6-30-49-40(41(43(51)52-3)39(5-2)46-49)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)42-45-48-50(47-42)44(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29,39,46H,4-6,30-31H2,1-3H3
InChIKeyOENFCFMUFUAVOZ-UHFFFAOYSA-N
MW688.88 g/mol
LogP8.22
Rot. Bonds13

About methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate

methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate (PubChem CID 67756670) has the molecular formula C44H44N6O2 and a molecular weight of 688.88 g/mol. Its IUPAC name is methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
PubChem CID67756670
Molecular FormulaC44H44N6O2
Molecular Weight688.88 g/mol
Exact Mass688.35
IUPAC Namemethyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
SMILESCCCCN1NC(CC)C(C(=O)OC)=C1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C44H44N6O2/c1-4-6-30-49-40(41(43(51)52-3)39(5-2)46-49)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)42-45-48-50(47-42)44(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29,39,46H,4-6,30-31H2,1-3H3
InChIKeyOENFCFMUFUAVOZ-UHFFFAOYSA-N
XLogP8.22
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 2-butyl-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
CID 67756349
1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone
CID 67761540
methyl 5-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10908851
2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 59778746
5-[2-[4-[(4-butylimidazol-1-yl)methyl]phenyl]phenyl]-2-trityltetrazole
CID 10054317
[2-butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2,4-dihydroimidazol-4-yl]methanol
CID 91107240
ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 10259262
2,6-dibutyl-4-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methoxy]pyridine-3-carboxamide
CID 57236522
tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
CID 58810554
[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol
CID 19814444
methyl 1-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylate
CID 10622529
6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814450

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate?
The IUPAC name of methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate (CID 67756670) is methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate.
What is the SMILES notation for methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate?
The canonical SMILES for methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate is CCCCN1NC(CC)C(C(=O)OC)=C1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate?
The InChIKey is OENFCFMUFUAVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N6O2/c1-4-6-30-49-40(41(43(51)52-3)39(5-2)46-49)31-32-26-28-33(29-27-32)37-24-16-17-25-38(37)42-45-48-50(47-42)44(34-18-10-7-11-19-34,35-20-12-8-13-21-35)36-22-14-9-15-23-36/h7-29,39,46H,4-6,30-31H2,1-3H3.
What are the key properties of methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate?
methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate has a molecular weight of 688.88 g/mol, XLogP of 8.22, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-5-ethyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 67756670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).