(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid

C16H24N4O7 — CID 68992233

IUPAC(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
SMILESCCn1cc(CC(=O)OC)c(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)n1
InChIInChI=1S/C16H24N4O7/c1-3-19-9-11(8-13(21)26-2)14(17-19)27-7-4-12-10-18(15(22)23)5-6-20(12)16(24)25/h9,12H,3-8,10H2,1-2H3,(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyLISHXIQMISMMIK-GFCCVEGCSA-N
MW384.39 g/mol
LogP0.73
Rot. Bonds7

About (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68992233) has the molecular formula C16H24N4O7 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68992233
Molecular FormulaC16H24N4O7
Molecular Weight384.39 g/mol
Exact Mass384.16
IUPAC Name(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
SMILESCCn1cc(CC(=O)OC)c(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)n1
InChIInChI=1S/C16H24N4O7/c1-3-19-9-11(8-13(21)26-2)14(17-19)27-7-4-12-10-18(15(22)23)5-6-20(12)16(24)25/h9,12H,3-8,10H2,1-2H3,(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyLISHXIQMISMMIK-GFCCVEGCSA-N
XLogP0.73
TPSA134.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid (CID 68992233) is (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid is CCn1cc(CC(=O)OC)c(OCC[C@@H]2CN(C(=O)O)CCN2C(=O)O)n1.
What is the InChIKey of (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is LISHXIQMISMMIK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N4O7/c1-3-19-9-11(8-13(21)26-2)14(17-19)27-7-4-12-10-18(15(22)23)5-6-20(12)16(24)25/h9,12H,3-8,10H2,1-2H3,(H,22,23)(H,24,25)/t12-/m1/s1.
What are the key properties of (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 384.39 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68992233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).