4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile

C22H23N7O — CID 122338002

IUPAC4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc(C)n2)n1
InChIInChI=1S/C22H23N7O/c1-15-12-16(2)29(26-15)21-13-20(24-17(3)25-21)27-8-10-28(11-9-27)22(30)19-6-4-18(14-23)5-7-19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyFATCJPAYWISYCJ-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.42
Rot. Bonds3

About 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile

4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 122338002) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID122338002
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc(C)n2)n1
InChIInChI=1S/C22H23N7O/c1-15-12-16(2)29(26-15)21-13-20(24-17(3)25-21)27-8-10-28(11-9-27)22(30)19-6-4-18(14-23)5-7-19/h4-7,12-13H,8-11H2,1-3H3
InChIKeyFATCJPAYWISYCJ-UHFFFAOYSA-N
XLogP2.42
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]benzonitrile
CID 122339253
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-pentoxyphenyl)methanone
CID 122338042
(3-bromophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 121072286
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 122338082
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 122338036
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 122338007
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 50946256
[4-(dimethylamino)phenyl]-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337494
[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-propylthiadiazol-5-yl)methanone
CID 122337944
1-[4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl]ethanone
CID 122340897
(3,4-difluorophenyl)-[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122337430
[4-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122337492

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile (CID 122338002) is 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is Cc1cc(C)n(-c2cc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc(C)n2)n1.
What is the InChIKey of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is FATCJPAYWISYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-12-16(2)29(26-15)21-13-20(24-17(3)25-21)27-8-10-28(11-9-27)22(30)19-6-4-18(14-23)5-7-19/h4-7,12-13H,8-11H2,1-3H3.
What are the key properties of 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile?
4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 122338002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).