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

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Related Compounds

2-[4-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78830133
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 55360910
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 78829190
1-phenylethyl 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 84601663
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-(3-methylpiperazin-1-yl)methanone
CID 119578584
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 78836013
1-[3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carbonyl]-N-phenylpiperidine-3-carboxamide
CID 78829736
[3-chloro-6-(3,5-dimethylpyrazol-1-yl)-2-pyridinyl]-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]methanone
CID 55597417
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
N-(1-benzylpiperidin-4-yl)-3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxamide
CID 78784946

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).