tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate

C33H39N5O4 — CID 86593416

IUPACtert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(C=O)c1cnn(CCO)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39N5O4/c1-32(2,3)42-31(41)34-20-13-21-37(25-40)29-24-35-38(22-23-39)30(29)36-33(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24-25,36,39H,13,20-23H2,1-3H3,(H,34,41)
InChIKeyQLQQDGYRZUPAAC-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.16
Rot. Bonds13

About tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate

tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate (PubChem CID 86593416) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate
PubChem CID86593416
Molecular FormulaC33H39N5O4
Molecular Weight569.71 g/mol
Exact Mass569.30
IUPAC Nametert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(C=O)c1cnn(CCO)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H39N5O4/c1-32(2,3)42-31(41)34-20-13-21-37(25-40)29-24-35-38(22-23-39)30(29)36-33(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24-25,36,39H,13,20-23H2,1-3H3,(H,34,41)
InChIKeyQLQQDGYRZUPAAC-UHFFFAOYSA-N
XLogP5.16
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate (CID 86593416) is tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(C=O)c1cnn(CCO)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate?
The InChIKey is QLQQDGYRZUPAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-32(2,3)42-31(41)34-20-13-21-37(25-40)29-24-35-38(22-23-39)30(29)36-33(26-14-7-4-8-15-26,27-16-9-5-10-17-27)28-18-11-6-12-19-28/h4-12,14-19,24-25,36,39H,13,20-23H2,1-3H3,(H,34,41).
What are the key properties of tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate?
tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate has a molecular weight of 569.71 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[formyl-[1-(2-hydroxyethyl)-5-(tritylamino)pyrazol-4-yl]amino]propyl]carbamate is sourced from PubChem (CID 86593416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).