tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate

C31H36N4O2 — CID 11634672

IUPACtert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate
SMILESCn1ncc(CCCNC(=O)OC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N4O2/c1-30(2,3)37-29(36)32-22-14-15-24-23-33-35(4)28(24)34-31(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,16-21,23,34H,14-15,22H2,1-4H3,(H,32,36)
InChIKeyZAJHZAYLEUXJLZ-UHFFFAOYSA-N
MW496.66 g/mol
LogP6.28
Rot. Bonds9

About tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate

tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate (PubChem CID 11634672) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate
PubChem CID11634672
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Nametert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate
SMILESCn1ncc(CCCNC(=O)OC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H36N4O2/c1-30(2,3)37-29(36)32-22-14-15-24-23-33-35(4)28(24)34-31(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,16-21,23,34H,14-15,22H2,1-4H3,(H,32,36)
InChIKeyZAJHZAYLEUXJLZ-UHFFFAOYSA-N
XLogP6.28
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate (CID 11634672) is tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate is Cn1ncc(CCCNC(=O)OC(C)(C)C)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate?
The InChIKey is ZAJHZAYLEUXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-30(2,3)37-29(36)32-22-14-15-24-23-33-35(4)28(24)34-31(25-16-8-5-9-17-25,26-18-10-6-11-19-26)27-20-12-7-13-21-27/h5-13,16-21,23,34H,14-15,22H2,1-4H3,(H,32,36).
What are the key properties of tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate?
tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate has a molecular weight of 496.66 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-methyl-5-(tritylamino)pyrazol-4-yl]propyl]carbamate is sourced from PubChem (CID 11634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).