ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate

C16H21N3O2 — CID 154776199

IUPACethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)c1ccn(C)n1
InChIInChI=1S/C16H21N3O2/c1-3-21-16(20)10-12-19(15-9-11-18(2)17-15)13-14-7-5-4-6-8-14/h4-9,11H,3,10,12-13H2,1-2H3
InChIKeySOBVCPOCDGEMHA-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds7

About ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate

ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate (PubChem CID 154776199) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate
PubChem CID154776199
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Nameethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)c1ccn(C)n1
InChIInChI=1S/C16H21N3O2/c1-3-21-16(20)10-12-19(15-9-11-18(2)17-15)13-14-7-5-4-6-8-14/h4-9,11H,3,10,12-13H2,1-2H3
InChIKeySOBVCPOCDGEMHA-UHFFFAOYSA-N
XLogP2.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate?
The IUPAC name of ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate (CID 154776199) is ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate is CCOC(=O)CCN(Cc1ccccc1)c1ccn(C)n1.
What is the InChIKey of ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate?
The InChIKey is SOBVCPOCDGEMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-21-16(20)10-12-19(15-9-11-18(2)17-15)13-14-7-5-4-6-8-14/h4-9,11H,3,10,12-13H2,1-2H3.
What are the key properties of ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate?
ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate has a molecular weight of 287.36 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-(1-methylpyrazol-3-yl)amino]propanoate is sourced from PubChem (CID 154776199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).