methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate

C13H19N7O3 — CID 112529995

IUPACmethyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)n2nc(C)c(CCN)c2C)n1
InChIInChI=1S/C13H19N7O3/c1-8-10(4-5-14)9(2)20(17-8)12(21)7-19-15-6-11(18-19)16-13(22)23-3/h6H,4-5,7,14H2,1-3H3,(H,16,18,22)
InChIKeyHCCOJGJVOXKLBF-UHFFFAOYSA-N
MW321.34 g/mol
LogP0.11
Rot. Bonds5

About methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112529995) has the molecular formula C13H19N7O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112529995
Molecular FormulaC13H19N7O3
Molecular Weight321.34 g/mol
Exact Mass321.15
IUPAC Namemethyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cnn(CC(=O)n2nc(C)c(CCN)c2C)n1
InChIInChI=1S/C13H19N7O3/c1-8-10(4-5-14)9(2)20(17-8)12(21)7-19-15-6-11(18-19)16-13(22)23-3/h6H,4-5,7,14H2,1-3H3,(H,16,18,22)
InChIKeyHCCOJGJVOXKLBF-UHFFFAOYSA-N
XLogP0.11
TPSA129.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate with MolForge

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Related Compounds

N-[2-[2-(4-amino-5-methylpyrazol-1-yl)-2-oxoethyl]triazol-4-yl]acetamide
CID 112521759
N-[1-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]propanamide
CID 112530013
ethyl N-[2-[2-oxo-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethylamino]ethyl]triazol-4-yl]carbamate
CID 112530157
ethyl N-[2-(2-oxo-2-pyrrolidin-1-ylethyl)triazol-4-yl]carbamate
CID 112530460
ethyl N-[2-(2-amino-2-oxoethyl)triazol-4-yl]carbamate
CID 112520587
methyl N-[2-[2-(7-amino-2-oxo-1,3-benzoxazol-3-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112522812
methyl N-[2-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112531448
methyl N-[2-[2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]triazol-4-yl]carbamate
CID 112531885
methyl N-[2-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529067
ethyl N-[2-[2-(4-aminobenzimidazol-1-yl)-2-oxoethyl]triazol-4-yl]carbamate
CID 112523150
methyl 1-[2-[4-(ethoxycarbonylamino)triazol-2-yl]acetyl]piperidine-4-carboxylate
CID 112531700
methyl N-[2-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]triazol-4-yl]carbamate
CID 112524310

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate (CID 112529995) is methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cnn(CC(=O)n2nc(C)c(CCN)c2C)n1.
What is the InChIKey of methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is HCCOJGJVOXKLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O3/c1-8-10(4-5-14)9(2)20(17-8)12(21)7-19-15-6-11(18-19)16-13(22)23-3/h6H,4-5,7,14H2,1-3H3,(H,16,18,22).
What are the key properties of methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 321.34 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112529995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).