methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate

C13H22N4O3 — CID 34153497

IUPACmethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(C)Cc1cnn(C)c1
InChIInChI=1S/C13H22N4O3/c1-16(8-11-7-15-17(2)9-11)10-12(18)14-6-4-5-13(19)20-3/h7,9H,4-6,8,10H2,1-3H3,(H,14,18)
InChIKeyRGRTUAVLOPTFTO-UHFFFAOYSA-N
MW282.34 g/mol
LogP-0.08
Rot. Bonds8

About methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate

methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate (PubChem CID 34153497) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate
PubChem CID34153497
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Namemethyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(C)Cc1cnn(C)c1
InChIInChI=1S/C13H22N4O3/c1-16(8-11-7-15-17(2)9-11)10-12(18)14-6-4-5-13(19)20-3/h7,9H,4-6,8,10H2,1-3H3,(H,14,18)
InChIKeyRGRTUAVLOPTFTO-UHFFFAOYSA-N
XLogP-0.08
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate (CID 34153497) is methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN(C)Cc1cnn(C)c1.
What is the InChIKey of methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate?
The InChIKey is RGRTUAVLOPTFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-16(8-11-7-15-17(2)9-11)10-12(18)14-6-4-5-13(19)20-3/h7,9H,4-6,8,10H2,1-3H3,(H,14,18).
What are the key properties of methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate?
methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate has a molecular weight of 282.34 g/mol, XLogP of -0.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetyl]amino]butanoate is sourced from PubChem (CID 34153497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).