methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate

C9H15N3O2 — CID 43723769

IUPACmethyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cn[nH]c1C
InChIInChI=1S/C9H15N3O2/c1-6-8(5-11-12-6)4-10-7(2)9(13)14-3/h5,7,10H,4H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyFVYOCYHDOJKPNX-ZETCQYMHSA-N
MW197.24 g/mol
LogP0.37
Rot. Bonds4

About methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate

methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate (PubChem CID 43723769) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
PubChem CID43723769
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1cn[nH]c1C
InChIInChI=1S/C9H15N3O2/c1-6-8(5-11-12-6)4-10-7(2)9(13)14-3/h5,7,10H,4H2,1-3H3,(H,11,12)/t7-/m0/s1
InChIKeyFVYOCYHDOJKPNX-ZETCQYMHSA-N
XLogP0.37
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate (CID 43723769) is methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1cn[nH]c1C.
What is the InChIKey of methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
The InChIKey is FVYOCYHDOJKPNX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-6-8(5-11-12-6)4-10-7(2)9(13)14-3/h5,7,10H,4H2,1-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate?
methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate has a molecular weight of 197.24 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoate is sourced from PubChem (CID 43723769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).