tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate

C13H23N5O3 — CID 114517811

IUPACtert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cn1cc(N)cn1
InChIInChI=1S/C13H23N5O3/c1-13(2,3)21-12(20)16-6-4-5-15-11(19)9-18-8-10(14)7-17-18/h7-8H,4-6,9,14H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyQYSXAQJIWMWRHR-UHFFFAOYSA-N
MW297.36 g/mol
LogP0.50
Rot. Bonds6

About tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate

tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate (PubChem CID 114517811) has the molecular formula C13H23N5O3 and a molecular weight of 297.36 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
PubChem CID114517811
Molecular FormulaC13H23N5O3
Molecular Weight297.36 g/mol
Exact Mass297.18
IUPAC Nametert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)Cn1cc(N)cn1
InChIInChI=1S/C13H23N5O3/c1-13(2,3)21-12(20)16-6-4-5-15-11(19)9-18-8-10(14)7-17-18/h7-8H,4-6,9,14H2,1-3H3,(H,15,19)(H,16,20)
InChIKeyQYSXAQJIWMWRHR-UHFFFAOYSA-N
XLogP0.50
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.50
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

2-(4-aminopyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 43445471
2-[[2-(4-aminopyrazol-1-yl)acetyl]amino]ethyl carbamate
CID 83201957
1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
CID 162677574
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
2-(4-aminopyrazol-1-yl)-N-[3-(cyclopropylmethoxy)propyl]acetamide
CID 114097514
3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]-N,N-dimethylpropanamide
CID 61102926
tert-butyl N-[2-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]ethyl]carbamate
CID 115606254
tert-butyl N-[2-(4-aminopyrazol-1-yl)propyl]carbamate
CID 84728085
2-(4-aminopyrazol-1-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]acetamide
CID 61139822
CID 154687839
CID 154687839
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031
2-(4-aminopyrazol-1-yl)-N-(3-hydroxy-4-methoxybutyl)acetamide
CID 114162948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate (CID 114517811) is tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)Cn1cc(N)cn1.
What is the InChIKey of tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate?
The InChIKey is QYSXAQJIWMWRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O3/c1-13(2,3)21-12(20)16-6-4-5-15-11(19)9-18-8-10(14)7-17-18/h7-8H,4-6,9,14H2,1-3H3,(H,15,19)(H,16,20).
What are the key properties of tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate?
tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate has a molecular weight of 297.36 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate is sourced from PubChem (CID 114517811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).