4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile

C22H22N6O2 — CID 86302039

IUPAC4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile
SMILESCc1cc(N2N=CC(c3ccc(C#N)cc3)C2=O)ncc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H22N6O2/c1-15-11-20(24-13-18(15)21(29)27-9-7-26(2)8-10-27)28-22(30)19(14-25-28)17-5-3-16(12-23)4-6-17/h3-6,11,13-14,19H,7-10H2,1-2H3
InChIKeyGBRIBYJDZPTQLR-UHFFFAOYSA-N
MW402.46 g/mol
LogP1.77
Rot. Bonds3

About 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile

4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile (PubChem CID 86302039) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile
PubChem CID86302039
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile
SMILESCc1cc(N2N=CC(c3ccc(C#N)cc3)C2=O)ncc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H22N6O2/c1-15-11-20(24-13-18(15)21(29)27-9-7-26(2)8-10-27)28-22(30)19(14-25-28)17-5-3-16(12-23)4-6-17/h3-6,11,13-14,19H,7-10H2,1-2H3
InChIKeyGBRIBYJDZPTQLR-UHFFFAOYSA-N
XLogP1.77
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile (CID 86302039) is 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile is Cc1cc(N2N=CC(c3ccc(C#N)cc3)C2=O)ncc1C(=O)N1CCN(C)CC1.
What is the InChIKey of 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile?
The InChIKey is GBRIBYJDZPTQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-15-11-20(24-13-18(15)21(29)27-9-7-26(2)8-10-27)28-22(30)19(14-25-28)17-5-3-16(12-23)4-6-17/h3-6,11,13-14,19H,7-10H2,1-2H3.
What are the key properties of 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile?
4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile has a molecular weight of 402.46 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-methyl-5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-5-oxo-4H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 86302039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).