methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate

C13H23N3O2 — CID 60782492

IUPACmethyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cn(C)nc1C(C)C
InChIInChI=1S/C13H23N3O2/c1-10(2)13-11(9-16(3)15-13)8-14-7-5-6-12(17)18-4/h9-10,14H,5-8H2,1-4H3
InChIKeyRWQMRRHSNPONEJ-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.59
Rot. Bonds7

About methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate

methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate (PubChem CID 60782492) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate
PubChem CID60782492
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cn(C)nc1C(C)C
InChIInChI=1S/C13H23N3O2/c1-10(2)13-11(9-16(3)15-13)8-14-7-5-6-12(17)18-4/h9-10,14H,5-8H2,1-4H3
InChIKeyRWQMRRHSNPONEJ-UHFFFAOYSA-N
XLogP1.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pentan-1-amine
CID 54893522
N'-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 60888952
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 43770150
3-ethenoxy-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 43771284
2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]acetamide
CID 43754758
4-[(1,3-dimethylpyrazol-4-yl)methylamino]butanoic acid
CID 83088801
N',N'-diethyl-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 43761834
methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
CID 54917794
1-(1,3-dimethylpyrazol-4-yl)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 112705302
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 55139434
N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79353474
3-methoxy-2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]propan-1-ol
CID 106187305

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate?
The IUPAC name of methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate (CID 60782492) is methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate is COC(=O)CCCNCc1cn(C)nc1C(C)C.
What is the InChIKey of methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate?
The InChIKey is RWQMRRHSNPONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(2)13-11(9-16(3)15-13)8-14-7-5-6-12(17)18-4/h9-10,14H,5-8H2,1-4H3.
What are the key properties of methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate?
methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate has a molecular weight of 253.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]butanoate is sourced from PubChem (CID 60782492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).