methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate

C13H20N6O2 — CID 102808461

IUPACmethyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(N2CCC(N)CC2)nn(CCC#N)c1N
InChIInChI=1S/C13H20N6O2/c1-21-13(20)10-11(16)19(6-2-5-14)17-12(10)18-7-3-9(15)4-8-18/h9H,2-4,6-8,15-16H2,1H3
InChIKeyPHJZTSNURJDBPV-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.09
Rot. Bonds4

About methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate

methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate (PubChem CID 102808461) has the molecular formula C13H20N6O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
PubChem CID102808461
Molecular FormulaC13H20N6O2
Molecular Weight292.34 g/mol
Exact Mass292.16
IUPAC Namemethyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1c(N2CCC(N)CC2)nn(CCC#N)c1N
InChIInChI=1S/C13H20N6O2/c1-21-13(20)10-11(16)19(6-2-5-14)17-12(10)18-7-3-9(15)4-8-18/h9H,2-4,6-8,15-16H2,1H3
InChIKeyPHJZTSNURJDBPV-UHFFFAOYSA-N
XLogP0.09
TPSA123.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate (CID 102808461) is methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate is COC(=O)c1c(N2CCC(N)CC2)nn(CCC#N)c1N.
What is the InChIKey of methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
The InChIKey is PHJZTSNURJDBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O2/c1-21-13(20)10-11(16)19(6-2-5-14)17-12(10)18-7-3-9(15)4-8-18/h9H,2-4,6-8,15-16H2,1H3.
What are the key properties of methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate?
methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(4-aminopiperidin-1-yl)-1-(2-cyanoethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 102808461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).