methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate

C9H15N3O2 — CID 43726153

IUPACmethyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)NCc1ccn[nH]1
InChIInChI=1S/C9H15N3O2/c1-9(2,8(13)14-3)10-6-7-4-5-11-12-7/h4-5,10H,6H2,1-3H3,(H,11,12)
InChIKeyRXLARJAPOFFQKO-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.45
Rot. Bonds4

About methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate

methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate (PubChem CID 43726153) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate
PubChem CID43726153
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Namemethyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)NCc1ccn[nH]1
InChIInChI=1S/C9H15N3O2/c1-9(2,8(13)14-3)10-6-7-4-5-11-12-7/h4-5,10H,6H2,1-3H3,(H,11,12)
InChIKeyRXLARJAPOFFQKO-UHFFFAOYSA-N
XLogP0.45
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 ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate?
The IUPAC name of methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate (CID 43726153) is methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate?
The canonical SMILES for methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate is COC(=O)C(C)(C)NCc1ccn[nH]1.
What is the InChIKey of methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate?
The InChIKey is RXLARJAPOFFQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-9(2,8(13)14-3)10-6-7-4-5-11-12-7/h4-5,10H,6H2,1-3H3,(H,11,12).
What are the key properties of methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate?
methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate has a molecular weight of 197.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(1H-pyrazol-5-ylmethylamino)propanoate is sourced from PubChem (CID 43726153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).