4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile

C25H26N4O — CID 90066662

IUPAC4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H26N4O/c1-16-12-17(2)23(13-22(16)24-18(3)15-27-28-24)25(30)29-10-8-21(9-11-29)20-6-4-19(14-26)5-7-20/h4-7,12-13,15,21H,8-11H2,1-3H3,(H,27,28)
InChIKeyCSBKNELOGCSGLS-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.89
Rot. Bonds3

About 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 90066662) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID90066662
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C25H26N4O/c1-16-12-17(2)23(13-22(16)24-18(3)15-27-28-24)25(30)29-10-8-21(9-11-29)20-6-4-19(14-26)5-7-20/h4-7,12-13,15,21H,8-11H2,1-3H3,(H,27,28)
InChIKeyCSBKNELOGCSGLS-UHFFFAOYSA-N
XLogP4.89
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 90066662) is 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile is Cc1cc(C)c(-c2[nH]ncc2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is CSBKNELOGCSGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-16-12-17(2)23(13-22(16)24-18(3)15-27-28-24)25(30)29-10-8-21(9-11-29)20-6-4-19(14-26)5-7-20/h4-7,12-13,15,21H,8-11H2,1-3H3,(H,27,28).
What are the key properties of 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 398.51 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2,4-dimethyl-5-(4-methyl-1H-pyrazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 90066662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).