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

C23H19ClN6O — CID 135355285

IUPAC2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCNc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H19ClN6O/c1-3-26-22-8-7-15(11-27-22)17-9-23(31)29(2)14-19(17)16-12-28-30(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3,(H,26,27)
InChIKeyJXGRXDIRTNKGHC-UHFFFAOYSA-N
MW430.90 g/mol
LogP4.26
Rot. Bonds5

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

2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355285) has the molecular formula C23H19ClN6O and a molecular weight of 430.90 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355285
Molecular FormulaC23H19ClN6O
Molecular Weight430.90 g/mol
Exact Mass430.13
IUPAC Name2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCNc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H19ClN6O/c1-3-26-22-8-7-15(11-27-22)17-9-23(31)29(2)14-19(17)16-12-28-30(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3,(H,26,27)
InChIKeyJXGRXDIRTNKGHC-UHFFFAOYSA-N
XLogP4.26
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355285) is 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CCNc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is JXGRXDIRTNKGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O/c1-3-26-22-8-7-15(11-27-22)17-9-23(31)29(2)14-19(17)16-12-28-30(13-16)21-6-4-5-20(24)18(21)10-25/h4-9,11-14H,3H2,1-2H3,(H,26,27).
What are the key properties of 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 430.90 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[4-[6-(ethylamino)-3-pyridinyl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).