tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate

C35H37N3O3S — CID 86609408

IUPACtert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C35H37N3O3S/c1-26(39)42-32-21-22-37(25-27(32)24-31-20-23-38(36-31)33(40)41-34(2,3)4)35(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-20,23-24,32H,21-22,25H2,1-4H3/b27-24+
InChIKeyUGVYYSDXHNKLND-SOYKGTTHSA-N
MW579.77 g/mol
LogP7.40
Rot. Bonds6

About tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate

tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate (PubChem CID 86609408) has the molecular formula C35H37N3O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
PubChem CID86609408
Molecular FormulaC35H37N3O3S
Molecular Weight579.77 g/mol
Exact Mass579.26
IUPAC Nametert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
SMILESCC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C35H37N3O3S/c1-26(39)42-32-21-22-37(25-27(32)24-31-20-23-38(36-31)33(40)41-34(2,3)4)35(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-20,23-24,32H,21-22,25H2,1-4H3/b27-24+
InChIKeyUGVYYSDXHNKLND-SOYKGTTHSA-N
XLogP7.40
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.77
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate (CID 86609408) is tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate is CC(=O)SC1CCN(C(c2ccccc2)(c2ccccc2)c2ccccc2)C/C1=C\c1ccn(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
The InChIKey is UGVYYSDXHNKLND-SOYKGTTHSA-N. The full InChI is InChI=1S/C35H37N3O3S/c1-26(39)42-32-21-22-37(25-27(32)24-31-20-23-38(36-31)33(40)41-34(2,3)4)35(28-14-8-5-9-15-28,29-16-10-6-11-17-29)30-18-12-7-13-19-30/h5-20,23-24,32H,21-22,25H2,1-4H3/b27-24+.
What are the key properties of tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate?
tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate has a molecular weight of 579.77 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 86609408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).