methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate

C12H18N4O2 — CID 63756327

IUPACmethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1c(C#N)c(C)nn1C
InChIInChI=1S/C12H18N4O2/c1-8(12(17)18-5)7-15(3)11-10(6-13)9(2)14-16(11)4/h8H,7H2,1-5H3
InChIKeyLMFDXUFBEIZPKR-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.85
Rot. Bonds4

About methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate

methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate (PubChem CID 63756327) 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)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate
PubChem CID63756327
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Namemethyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1c(C#N)c(C)nn1C
InChIInChI=1S/C12H18N4O2/c1-8(12(17)18-5)7-15(3)11-10(6-13)9(2)14-16(11)4/h8H,7H2,1-5H3
InChIKeyLMFDXUFBEIZPKR-UHFFFAOYSA-N
XLogP0.85
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.85
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)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate (CID 63756327) is methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1c(C#N)c(C)nn1C.
What is the InChIKey of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate?
The InChIKey is LMFDXUFBEIZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8(12(17)18-5)7-15(3)11-10(6-13)9(2)14-16(11)4/h8H,7H2,1-5H3.
What are the key properties of methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate?
methyl 3-[(4-cyano-1,3-dimethylpyrazol-5-yl)-methylamino]-2-methylpropanoate has a molecular weight of 250.30 g/mol, XLogP of 0.85, 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]-2-methylpropanoate is sourced from PubChem (CID 63756327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).