methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate

C12H18N4O2 — CID 63756846

IUPACmethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)c1c(C#N)c(C)nn1C
InChIInChI=1S/C12H18N4O2/c1-5-16(7-6-11(17)18-4)12-10(8-13)9(2)14-15(12)3/h5-7H2,1-4H3
InChIKeyWJUVEQMDNZBCNM-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.99
Rot. Bonds5

About methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate

methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate (PubChem CID 63756846) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate
PubChem CID63756846
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)c1c(C#N)c(C)nn1C
InChIInChI=1S/C12H18N4O2/c1-5-16(7-6-11(17)18-4)12-10(8-13)9(2)14-15(12)3/h5-7H2,1-4H3
InChIKeyWJUVEQMDNZBCNM-UHFFFAOYSA-N
XLogP0.99
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate?
The IUPAC name of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate (CID 63756846) is methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate is CCN(CCC(=O)OC)c1c(C#N)c(C)nn1C.
What is the InChIKey of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate?
The InChIKey is WJUVEQMDNZBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-5-16(7-6-11(17)18-4)12-10(8-13)9(2)14-15(12)3/h5-7H2,1-4H3.
What are the key properties of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate?
methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-ethylamino]propanoate is sourced from PubChem (CID 63756846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).