methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate

C13H23N3O2 — CID 103258279

IUPACmethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate
SMILESCCCCC(NCCc1cnn(C)c1)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-4-5-6-12(13(17)18-3)14-8-7-11-9-15-16(2)10-11/h9-10,12,14H,4-8H2,1-3H3
InChIKeyQUIYXKJRNQURQS-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.28
Rot. Bonds8

About methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate

methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate (PubChem CID 103258279) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate
PubChem CID103258279
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate
SMILESCCCCC(NCCc1cnn(C)c1)C(=O)OC
InChIInChI=1S/C13H23N3O2/c1-4-5-6-12(13(17)18-3)14-8-7-11-9-15-16(2)10-11/h9-10,12,14H,4-8H2,1-3H3
InChIKeyQUIYXKJRNQURQS-UHFFFAOYSA-N
XLogP1.28
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]pentanoate
CID 83040611
(2S)-2-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]hexanamide
CID 103831501
2-amino-N-[2-(1-methylpyrazol-4-yl)ethyl]hexanamide
CID 80682285
methyl 2-(2-phenylethylamino)hexanoate
CID 103868302
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
ethyl 2-amino-4-(1-methylpyrazol-4-yl)butanoate
CID 103002910
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
4-[2-(1-methylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 103947686
1-(1-methylpyrazol-4-yl)tetradecan-3-ol
CID 103027779
N,N-dimethyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]propanamide
CID 80688817
ethyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]-2-oxoacetate
CID 80689128

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate?
The IUPAC name of methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate (CID 103258279) is methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate.
What is the SMILES notation for methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate?
The canonical SMILES for methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate is CCCCC(NCCc1cnn(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate?
The InChIKey is QUIYXKJRNQURQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-5-6-12(13(17)18-3)14-8-7-11-9-15-16(2)10-11/h9-10,12,14H,4-8H2,1-3H3.
What are the key properties of methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate?
methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate has a molecular weight of 253.35 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1-methylpyrazol-4-yl)ethylamino]hexanoate is sourced from PubChem (CID 103258279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).