2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile

C23H23ClN6O — CID 112800729

IUPAC2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(C(C#N)c4ccccc4)CC3)n2)n1
InChIInChI=1S/C23H23ClN6O/c1-16-14-17(2)30(27-16)21-9-8-19(24)22(26-21)23(31)29-12-10-28(11-13-29)20(15-25)18-6-4-3-5-7-18/h3-9,14,20H,10-13H2,1-2H3
InChIKeyCTHGLRIYWZHRPB-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.56
Rot. Bonds4

About 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile

2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 112800729) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID112800729
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(C(C#N)c4ccccc4)CC3)n2)n1
InChIInChI=1S/C23H23ClN6O/c1-16-14-17(2)30(27-16)21-9-8-19(24)22(26-21)23(31)29-12-10-28(11-13-29)20(15-25)18-6-4-3-5-7-18/h3-9,14,20H,10-13H2,1-2H3
InChIKeyCTHGLRIYWZHRPB-UHFFFAOYSA-N
XLogP3.56
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile 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 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile (CID 112800729) is 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)N3CCN(C(C#N)c4ccccc4)CC3)n2)n1.
What is the InChIKey of 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is CTHGLRIYWZHRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-16-14-17(2)30(27-16)21-9-8-19(24)22(26-21)23(31)29-12-10-28(11-13-29)20(15-25)18-6-4-3-5-7-18/h3-9,14,20H,10-13H2,1-2H3.
What are the key properties of 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 434.93 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 112800729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).