ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate

C46H47N7O2 — CID 139665723

IUPACethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nn(CC)c(CC)c1C(=O)OCC
InChIInChI=1S/C46H47N7O2/c1-5-32-51(44-42(45(54)55-8-4)41(6-2)52(7-3)48-44)33-34-28-30-35(31-29-34)39-26-18-19-27-40(39)43-47-49-50-53(43)46(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-31H,5-8,32-33H2,1-4H3
InChIKeyMIFNZPQOSRYWEN-UHFFFAOYSA-N
MW729.93 g/mol
LogP9.22
Rot. Bonds15

About ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate

ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate (PubChem CID 139665723) has the molecular formula C46H47N7O2 and a molecular weight of 729.93 g/mol. Its IUPAC name is ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate
PubChem CID139665723
Molecular FormulaC46H47N7O2
Molecular Weight729.93 g/mol
Exact Mass729.38
IUPAC Nameethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nn(CC)c(CC)c1C(=O)OCC
InChIInChI=1S/C46H47N7O2/c1-5-32-51(44-42(45(54)55-8-4)41(6-2)52(7-3)48-44)33-34-28-30-35(31-29-34)39-26-18-19-27-40(39)43-47-49-50-53(43)46(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-31H,5-8,32-33H2,1-4H3
InChIKeyMIFNZPQOSRYWEN-UHFFFAOYSA-N
XLogP9.22
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.93
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methyltriazole-4-carboxylate
CID 19017743
methyl 5-chloro-2-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylate
CID 19791977
tert-butyl 2-[6-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]purin-9-yl]acetate
CID 67873950
(2-methoxy-2-oxoethyl) 4-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 19791753
N-(1-aminopropan-2-yl)-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 77171600
ethyl 2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-5-carboxylate
CID 140986332
methyl 6-[butyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-chloropyrimidine-4-carboxylate
CID 19792028
2-N-butyl-4-N,4-N-diethyl-6-methyl-2-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-2,4-diamine
CID 19792025
ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate
CID 150873033
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,2,2-trifluoro-N-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]acetamide
CID 102446199
diethyl 2-[5-chloro-6-oxo-3-propoxy-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-4-yl]propanedioate
CID 139613707

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate (CID 139665723) is ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate is CCCN(Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1nn(CC)c(CC)c1C(=O)OCC.
What is the InChIKey of ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate?
The InChIKey is MIFNZPQOSRYWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N7O2/c1-5-32-51(44-42(45(54)55-8-4)41(6-2)52(7-3)48-44)33-34-28-30-35(31-29-34)39-26-18-19-27-40(39)43-47-49-50-53(43)46(36-20-12-9-13-21-36,37-22-14-10-15-23-37)38-24-16-11-17-25-38/h9-31H,5-8,32-33H2,1-4H3.
What are the key properties of ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate?
ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate has a molecular weight of 729.93 g/mol, XLogP of 9.22, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-diethyl-3-[propyl-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrazole-4-carboxylate is sourced from PubChem (CID 139665723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).