propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate

C21H23N5O3 — CID 67609582

IUPACpropan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(COc3cccc(C#N)c3)c2C#N)CC1
InChIInChI=1S/C21H23N5O3/c1-15(2)29-21(27)25-8-6-18(7-9-25)26-20(12-23)17(13-24-26)14-28-19-5-3-4-16(10-19)11-22/h3-5,10,13,15,18H,6-9,14H2,1-2H3
InChIKeyGAGXYBHGBFOJKT-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.39
Rot. Bonds5

About propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67609582) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67609582
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namepropan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2ncc(COc3cccc(C#N)c3)c2C#N)CC1
InChIInChI=1S/C21H23N5O3/c1-15(2)29-21(27)25-8-6-18(7-9-25)26-20(12-23)17(13-24-26)14-28-19-5-3-4-16(10-19)11-22/h3-5,10,13,15,18H,6-9,14H2,1-2H3
InChIKeyGAGXYBHGBFOJKT-UHFFFAOYSA-N
XLogP3.39
TPSA104.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67609582) is propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2ncc(COc3cccc(C#N)c3)c2C#N)CC1.
What is the InChIKey of propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is GAGXYBHGBFOJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-15(2)29-21(27)25-8-6-18(7-9-25)26-20(12-23)17(13-24-26)14-28-19-5-3-4-16(10-19)11-22/h3-5,10,13,15,18H,6-9,14H2,1-2H3.
What are the key properties of propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 393.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-cyano-4-[(3-cyanophenoxy)methyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67609582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).