[1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

C23H23N5O2 — CID 166223844

IUPAC[1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC3CCCN(c4cc(C#N)ccn4)C3)cc2)n1
InChIInChI=1S/C23H23N5O2/c1-16-12-17(2)28(26-16)20-7-5-19(6-8-20)23(29)30-21-4-3-11-27(15-21)22-13-18(14-24)9-10-25-22/h5-10,12-13,21H,3-4,11,15H2,1-2H3
InChIKeyYUCQTJVVVTZXIO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.58
Rot. Bonds4

About [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate

[1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (PubChem CID 166223844) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.

Molecular Properties

Compound Name[1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
PubChem CID166223844
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name[1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
SMILESCc1cc(C)n(-c2ccc(C(=O)OC3CCCN(c4cc(C#N)ccn4)C3)cc2)n1
InChIInChI=1S/C23H23N5O2/c1-16-12-17(2)28(26-16)20-7-5-19(6-8-20)23(29)30-21-4-3-11-27(15-21)22-13-18(14-24)9-10-25-22/h5-10,12-13,21H,3-4,11,15H2,1-2H3
InChIKeyYUCQTJVVVTZXIO-UHFFFAOYSA-N
XLogP3.58
TPSA84.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The IUPAC name of [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate (CID 166223844) is [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate.
What is the SMILES notation for [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The canonical SMILES for [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is Cc1cc(C)n(-c2ccc(C(=O)OC3CCCN(c4cc(C#N)ccn4)C3)cc2)n1.
What is the InChIKey of [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
The InChIKey is YUCQTJVVVTZXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-16-12-17(2)28(26-16)20-7-5-19(6-8-20)23(29)30-21-4-3-11-27(15-21)22-13-18(14-24)9-10-25-22/h5-10,12-13,21H,3-4,11,15H2,1-2H3.
What are the key properties of [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate?
[1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate has a molecular weight of 401.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-2-pyridinyl)piperidin-3-yl] 4-(3,5-dimethylpyrazol-1-yl)benzoate is sourced from PubChem (CID 166223844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).