methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate

C13H23N3O2 — CID 115977434

IUPACmethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate
SMILESCOC(=O)CC(C)NCCCn1nc(C)cc1C
InChIInChI=1S/C13H23N3O2/c1-10(9-13(17)18-4)14-6-5-7-16-12(3)8-11(2)15-16/h8,10,14H,5-7,9H2,1-4H3
InChIKeySGRFRBPKZYNOCI-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.43
Rot. Bonds7

About methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate

methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate (PubChem CID 115977434) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate
PubChem CID115977434
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate
SMILESCOC(=O)CC(C)NCCCn1nc(C)cc1C
InChIInChI=1S/C13H23N3O2/c1-10(9-13(17)18-4)14-6-5-7-16-12(3)8-11(2)15-16/h8,10,14H,5-7,9H2,1-4H3
InChIKeySGRFRBPKZYNOCI-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
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

2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-N-methylpropanamide
CID 115573484
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,6-dimethylheptan-4-amine
CID 115706653
1-cyclobutyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]propan-2-amine
CID 115706636
ethyl 4-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-3-hydroxybutanoate
CID 103266908
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-pyrazol-1-ylpropan-2-amine
CID 131935574
ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-methylpropanoate
CID 114536496
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-1-morpholin-4-ylpropan-1-one
CID 115569816
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]butan-2-amine
CID 62562787
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(2-methylpropoxy)propyl]urea
CID 78880670
methyl 3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoate
CID 43538173
1-butyl-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]urea
CID 19332430

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate?
The IUPAC name of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate (CID 115977434) is methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate.
What is the SMILES notation for methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate?
The canonical SMILES for methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate is COC(=O)CC(C)NCCCn1nc(C)cc1C.
What is the InChIKey of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate?
The InChIKey is SGRFRBPKZYNOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-10(9-13(17)18-4)14-6-5-7-16-12(3)8-11(2)15-16/h8,10,14H,5-7,9H2,1-4H3.
What are the key properties of methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate?
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate has a molecular weight of 253.35 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate is sourced from PubChem (CID 115977434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).