methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate

C13H23N3O2 — CID 64801059

IUPACmethyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate
SMILESCCC(CC)n1ccc(CNC(C)C(=O)OC)n1
InChIInChI=1S/C13H23N3O2/c1-5-12(6-2)16-8-7-11(15-16)9-14-10(3)13(17)18-4/h7-8,10,12,14H,5-6,9H2,1-4H3
InChIKeyZNKIOCMZDRBNEL-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.90
Rot. Bonds7

About methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate

methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate (PubChem CID 64801059) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate
PubChem CID64801059
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Namemethyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate
SMILESCCC(CC)n1ccc(CNC(C)C(=O)OC)n1
InChIInChI=1S/C13H23N3O2/c1-5-12(6-2)16-8-7-11(15-16)9-14-10(3)13(17)18-4/h7-8,10,12,14H,5-6,9H2,1-4H3
InChIKeyZNKIOCMZDRBNEL-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1-butan-2-ylpyrazol-3-yl)methylamino]propanoate
CID 64800871
3-methyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64801245
5-[(1-pentan-3-ylpyrazol-3-yl)methylamino]pentanamide
CID 106236870
methyl 2-[(1-cyclohexylpyrazol-3-yl)methylamino]propanoate
CID 64800870
1-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propan-2-ol
CID 64801613
N-(2-methoxyethoxy)-1-(1-pentan-3-ylpyrazol-3-yl)methanamine
CID 82722023
(1S)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1-phenylethanamine
CID 79001167
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]hexan-3-amine
CID 64799152
2-[(1-butan-2-ylpyrazol-3-yl)methylamino]acetamide
CID 64801986
(1S)-1-(4-methylphenyl)-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
CID 81349612
2-methyl-4-(1-pentan-3-ylpyrazol-3-yl)butanoic acid
CID 81008710
1,1-dicyclopropyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]methanamine
CID 64800483

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate?
The IUPAC name of methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate (CID 64801059) is methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate is CCC(CC)n1ccc(CNC(C)C(=O)OC)n1.
What is the InChIKey of methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate?
The InChIKey is ZNKIOCMZDRBNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-5-12(6-2)16-8-7-11(15-16)9-14-10(3)13(17)18-4/h7-8,10,12,14H,5-6,9H2,1-4H3.
What are the key properties of methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate?
methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate has a molecular weight of 253.35 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-pentan-3-ylpyrazol-3-yl)methylamino]propanoate is sourced from PubChem (CID 64801059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).