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

C11H16N4O2 — CID 63756150

IUPACmethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1c(C#N)c(C)nn1C
InChIInChI=1S/C11H16N4O2/c1-8-9(7-12)11(15(3)13-8)14(2)6-5-10(16)17-4/h5-6H2,1-4H3
InChIKeyCUBCAXQOHWGICX-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.60
Rot. Bonds4

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

methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate (PubChem CID 63756150) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate
PubChem CID63756150
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Namemethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)c1c(C#N)c(C)nn1C
InChIInChI=1S/C11H16N4O2/c1-8-9(7-12)11(15(3)13-8)14(2)6-5-10(16)17-4/h5-6H2,1-4H3
InChIKeyCUBCAXQOHWGICX-UHFFFAOYSA-N
XLogP0.60
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3,4-dicyano-5-ethoxymethyleneaminopyrazole
CID 129790205
1-(4-Cyano-1,3-dimethylpyrazol-5-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63758694
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258738
Ethyl 2-(5-amino-4-cyano-3-methylpyrazol-1-yl)acetate
CID 80415774
1,3-Dimethyl-5-[methyl(pentan-2-yl)amino]pyrazole-4-carbonitrile
CID 55241157
1,3-Dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile
CID 55241160
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-methylamino]butanoic acid
CID 55241331
5-[Bis(2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 55241542
2-[(4-Cyano-1,3-dimethylpyrazol-5-yl)-(2-methylpropyl)amino]acetic acid
CID 55241714
1-(4-Cyano-1,3-dimethylpyrazol-5-yl)-3-methylpyrrolidine-3-carboxylic acid
CID 55241904
5-[2-Cyanoethyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 55241906
5-(3,3-Dimethylmorpholin-4-yl)-1,3-dimethylpyrazole-4-carbonitrile
CID 55241926

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate (CID 63756150) is methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate is COC(=O)CCN(C)c1c(C#N)c(C)nn1C.
What is the InChIKey of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate?
The InChIKey is CUBCAXQOHWGICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-8-9(7-12)11(15(3)13-8)14(2)6-5-10(16)17-4/h5-6H2,1-4H3.
What are the key properties of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate?
methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]propanoate has a molecular weight of 236.27 g/mol, XLogP of 0.60, 4 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)-methylamino]propanoate is sourced from PubChem (CID 63756150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).