2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C22H17ClN6O — CID 135355193

IUPAC2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C22H17ClN6O/c1-3-21-25-9-14(10-26-21)16-7-22(30)28(2)13-18(16)15-11-27-29(12-15)20-6-4-5-19(23)17(20)8-24/h4-7,9-13H,3H2,1-2H3
InChIKeyFILPTCKFIANJKL-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.78
Rot. Bonds4

About 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355193) has the molecular formula C22H17ClN6O and a molecular weight of 416.87 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355193
Molecular FormulaC22H17ClN6O
Molecular Weight416.87 g/mol
Exact Mass416.12
IUPAC Name2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C22H17ClN6O/c1-3-21-25-9-14(10-26-21)16-7-22(30)28(2)13-18(16)15-11-27-29(12-15)20-6-4-5-19(23)17(20)8-24/h4-7,9-13H,3H2,1-2H3
InChIKeyFILPTCKFIANJKL-UHFFFAOYSA-N
XLogP3.78
TPSA89.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

US11161839, Example 10l
CID 135385889
US10617680, Example 334
CID 135355139
US10617680, Example 347
CID 135355302
US10617680, Example 336
CID 135355331
US10617680, Example 333
CID 135355397
US10617680, Example 370
CID 135355398
US10617680, Example 350
CID 135355450
US10617680, Example 344
CID 135355504
US10617680, Example 337
CID 135355038
US10617680, Example 379
CID 135355054
US10617680, Example 339
CID 135355142
US10617680, Example 331
CID 135355159

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355193) is 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CCc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is FILPTCKFIANJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O/c1-3-21-25-9-14(10-26-21)16-7-22(30)28(2)13-18(16)15-11-27-29(12-15)20-6-4-5-19(23)17(20)8-24/h4-7,9-13H,3H2,1-2H3.
What are the key properties of 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 416.87 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-(2-ethylpyrimidin-5-yl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).