1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone

C43H42N6O — CID 67761540

IUPAC1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone
SMILESCCCCN1NC(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)C(C(C)=O)=C1C
InChIInChI=1S/C43H42N6O/c1-4-5-29-48-31(2)41(32(3)50)40(45-48)30-33-25-27-34(28-26-33)38-23-15-16-24-39(38)42-44-47-49(46-42)43(35-17-9-6-10-18-35,36-19-11-7-12-20-36)37-21-13-8-14-22-37/h6-28,40,45H,4-5,29-30H2,1-3H3
InChIKeyPMNAWDNIPRSGLI-UHFFFAOYSA-N
MW658.85 g/mol
LogP8.24
Rot. Bonds12

About 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone

1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone (PubChem CID 67761540) has the molecular formula C43H42N6O and a molecular weight of 658.85 g/mol. Its IUPAC name is 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone
PubChem CID67761540
Molecular FormulaC43H42N6O
Molecular Weight658.85 g/mol
Exact Mass658.34
IUPAC Name1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone
SMILESCCCCN1NC(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)C(C(C)=O)=C1C
InChIInChI=1S/C43H42N6O/c1-4-5-29-48-31(2)41(32(3)50)40(45-48)30-33-25-27-34(28-26-33)38-23-15-16-24-39(38)42-44-47-49(46-42)43(35-17-9-6-10-18-35,36-19-11-7-12-20-36)37-21-13-8-14-22-37/h6-28,40,45H,4-5,29-30H2,1-3H3
InChIKeyPMNAWDNIPRSGLI-UHFFFAOYSA-N
XLogP8.24
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.85
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
CID 67756670
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
[1-butyl-1,5-dimethyl-3-[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]pyrazol-1-ium-4-yl]methanol
CID 67662718
6-methyl-2-propyl-1-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[3,4-b]pyridin-3-one
CID 24828971
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
[2-butyl-6-methyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinolin-4-yl]methanol
CID 19814444
6-methyl-2-propyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]quinoline-4-carboxylic acid
CID 19814450
5-[2-[4-[[2-butyl-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-1-ium-1-yl]methyl]phenyl]phenyl]-2-trityltetrazole
CID 71653011
tert-butyl (2S)-3-methyl-2-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methylamino]butanoate
CID 58810554

Frequently Asked Questions

What is the IUPAC name of 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone?
The IUPAC name of 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone (CID 67761540) is 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone?
The canonical SMILES for 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone is CCCCN1NC(Cc2ccc(-c3ccccc3-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2)C(C(C)=O)=C1C.
What is the InChIKey of 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone?
The InChIKey is PMNAWDNIPRSGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N6O/c1-4-5-29-48-31(2)41(32(3)50)40(45-48)30-33-25-27-34(28-26-33)38-23-15-16-24-39(38)42-44-47-49(46-42)43(35-17-9-6-10-18-35,36-19-11-7-12-20-36)37-21-13-8-14-22-37/h6-28,40,45H,4-5,29-30H2,1-3H3.
What are the key properties of 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone?
1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone has a molecular weight of 658.85 g/mol, XLogP of 8.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-butyl-3-methyl-5-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]ethanone is sourced from PubChem (CID 67761540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).