tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate

C35H37N3O3 — CID 69024699

IUPACtert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CC/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1
InChIInChI=1S/C35H37N3O3/c1-34(2,3)41-33(40)38-25-22-31(36-38)21-13-14-27-26-37(24-23-32(27)39)35(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,14-20,22,25H,13,21,23-24,26H2,1-3H3/b27-14+
InChIKeyKEPHUINKPFBINB-MZJWZYIUSA-N
MW547.70 g/mol
LogP6.79
Rot. Bonds7

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

tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate (PubChem CID 69024699) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
PubChem CID69024699
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Nametert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc(CC/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1
InChIInChI=1S/C35H37N3O3/c1-34(2,3)41-33(40)38-25-22-31(36-38)21-13-14-27-26-37(24-23-32(27)39)35(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,14-20,22,25H,13,21,23-24,26H2,1-3H3/b27-14+
InChIKeyKEPHUINKPFBINB-MZJWZYIUSA-N
XLogP6.79
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23138471
tert-butyl 3-(aminomethyl)pyrazole-1-carboxylate
CID 53407742
(3Z)-3-[(1-methylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68764549
tert-butyl 3-[(E)-(4-acetylsulfanyl-1-tritylpiperidin-3-ylidene)methyl]pyrazole-1-carboxylate
CID 86609408
tert-butyl 3-[(E)-(4-hydroxy-1-tritylpiperidin-3-ylidene)methyl]-1,2,4-triazole-1-carboxylate
CID 23139089
ethyl 3-[3-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrazol-1-yl]propanoate
CID 23138985
ethyl 2-[4-[(E)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]imidazol-1-yl]acetate
CID 23139032
ethyl 2-[2-[(4-oxo-1-tritylpiperidin-3-ylidene)methyl]pyrrol-1-yl]acetate
CID 68765147
methyl 2-[4-[(Z)-(4-oxo-1-tritylpiperidin-3-ylidene)methyl]triazol-1-yl]acetate
CID 68765890
(3E)-3-(1,2-oxazol-5-ylmethylidene)-1-tritylpiperidin-4-one
CID 23138869
(3Z)-3-[(2,5-dimethylpyrazol-3-yl)methylidene]-1-tritylpiperidin-4-one
CID 68766099
(4Z)-4-(dimethylaminomethylidene)-1-tritylpiperidin-3-one
CID 69028878

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate (CID 69024699) is tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1ccc(CC/C=C2\CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2=O)n1.
What is the InChIKey of tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
The InChIKey is KEPHUINKPFBINB-MZJWZYIUSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-34(2,3)41-33(40)38-25-22-31(36-38)21-13-14-27-26-37(24-23-32(27)39)35(28-15-7-4-8-16-28,29-17-9-5-10-18-29)30-19-11-6-12-20-30/h4-12,14-20,22,25H,13,21,23-24,26H2,1-3H3/b27-14+.
What are the key properties of tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate?
tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 6.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3E)-3-(4-oxo-1-tritylpiperidin-3-ylidene)propyl]pyrazole-1-carboxylate is sourced from PubChem (CID 69024699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).