tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate

C13H24N4O3 — CID 107241305

IUPACtert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cnn(CCO)c1
InChIInChI=1S/C13H24N4O3/c1-13(2,3)20-12(19)15-5-4-14-8-11-9-16-17(10-11)6-7-18/h9-10,14,18H,4-8H2,1-3H3,(H,15,19)
InChIKeySCHXLQIZQWARMC-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.49
Rot. Bonds7

About tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate

tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate (PubChem CID 107241305) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
PubChem CID107241305
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Nametert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cnn(CCO)c1
InChIInChI=1S/C13H24N4O3/c1-13(2,3)20-12(19)15-5-4-14-8-11-9-16-17(10-11)6-7-18/h9-10,14,18H,4-8H2,1-3H3,(H,15,19)
InChIKeySCHXLQIZQWARMC-UHFFFAOYSA-N
XLogP0.49
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 64829565
tert-butyl N-[2-cyclopropyl-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
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N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]methanesulfonamide
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tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
2-[4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]pyrazol-1-yl]ethanol
CID 64830339
2-[(1-propylpyrazol-4-yl)methylamino]ethylurea
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tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
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tert-butyl N-[3-[[(1-ethylpyrazol-4-yl)methylamino]methyl]pentan-3-yl]carbamate
CID 103714741
tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
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2-[4-[(2-phenylethylamino)methyl]pyrazol-1-yl]ethanol
CID 64830530

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate (CID 107241305) is tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1cnn(CCO)c1.
What is the InChIKey of tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
The InChIKey is SCHXLQIZQWARMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-13(2,3)20-12(19)15-5-4-14-8-11-9-16-17(10-11)6-7-18/h9-10,14,18H,4-8H2,1-3H3,(H,15,19).
What are the key properties of tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate?
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate has a molecular weight of 284.36 g/mol, XLogP of 0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate is sourced from PubChem (CID 107241305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).