ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate

C16H28N4O2 — CID 124742722

IUPACethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate
SMILESCCC[C@@H](C)N1CCC(n2ncc(C(=O)OCC)c2N)CC1
InChIInChI=1S/C16H28N4O2/c1-4-6-12(3)19-9-7-13(8-10-19)20-15(17)14(11-18-20)16(21)22-5-2/h11-13H,4-10,17H2,1-3H3/t12-/m1/s1
InChIKeyILSFOXYVGYJWLD-GFCCVEGCSA-N
MW308.43 g/mol
LogP2.47
Rot. Bonds6

About ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate

ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate (PubChem CID 124742722) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate
PubChem CID124742722
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nameethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate
SMILESCCC[C@@H](C)N1CCC(n2ncc(C(=O)OCC)c2N)CC1
InChIInChI=1S/C16H28N4O2/c1-4-6-12(3)19-9-7-13(8-10-19)20-15(17)14(11-18-20)16(21)22-5-2/h11-13H,4-10,17H2,1-3H3/t12-/m1/s1
InChIKeyILSFOXYVGYJWLD-GFCCVEGCSA-N
XLogP2.47
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate (CID 124742722) is ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate is CCC[C@@H](C)N1CCC(n2ncc(C(=O)OCC)c2N)CC1.
What is the InChIKey of ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is ILSFOXYVGYJWLD-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-4-6-12(3)19-9-7-13(8-10-19)20-15(17)14(11-18-20)16(21)22-5-2/h11-13H,4-10,17H2,1-3H3/t12-/m1/s1.
What are the key properties of ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate?
ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-[1-[(2R)-pentan-2-yl]piperidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 124742722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).