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

C21H16ClN7O — CID 135355527

IUPAC2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C21H16ClN7O/c1-24-21-25-8-13(9-26-21)15-6-20(30)28(2)12-17(15)14-10-27-29(11-14)19-5-3-4-18(22)16(19)7-23/h3-6,8-12H,1-2H3,(H,24,25,26)
InChIKeyWNRKXNRNPURAIG-UHFFFAOYSA-N
MW417.86 g/mol
LogP3.26
Rot. Bonds4

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

2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355527) has the molecular formula C21H16ClN7O and a molecular weight of 417.86 g/mol. Its IUPAC name is 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355527
Molecular FormulaC21H16ClN7O
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C21H16ClN7O/c1-24-21-25-8-13(9-26-21)15-6-20(30)28(2)12-17(15)14-10-27-29(11-14)19-5-3-4-18(22)16(19)7-23/h3-6,8-12H,1-2H3,(H,24,25,26)
InChIKeyWNRKXNRNPURAIG-UHFFFAOYSA-N
XLogP3.26
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[4-[4-[2-(2-methoxyethylamino)pyrimidin-5-yl]-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
CID 135355403
2-[4-[4-(6-cyclopropyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
CID 135355426
2-[4-[4-(6-cyclopentyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]-6-fluorobenzonitrile
CID 135355415
2-[4-(3-aminophenyl)pyrazol-1-yl]-6-chlorobenzonitrile
CID 63338463
2-[4-[4-(1-cyclopropyl-2-oxo-4-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
CID 135355198
5-[1-(2-chloro-3-cyclopropylphenyl)pyrazol-4-yl]-1-methyl-4-(1-methyl-2-oxo-4-pyridinyl)pyridin-2-one
CID 140929080
2-[4-(1-methyl-6-oxo-4-propan-2-yloxy-3-pyridinyl)pyrazol-1-yl]benzonitrile
CID 135355129
5-[1-(5-ethynyl-2-methylphenyl)pyrazol-4-yl]-1-methyl-4-(4-methylphenyl)pyridin-2-one
CID 142459589
2-[4-[1-methyl-4-[6-(2-methylpropoxy)-3-pyridinyl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzoic acid
CID 135355387
2-[4-[1-methyl-6-oxo-4-(6-oxo-3H-pyridin-3-yl)-3-pyridinyl]pyrazol-1-yl]benzonitrile
CID 155295439
N-methyl-2-[4-(1-methyl-6-oxo-4-phenyl-3-pyridinyl)pyrazol-1-yl]acetamide
CID 135355345
4-(4-methoxyphenyl)-1-methyl-5-[1-[2-(2H-tetrazol-5-yl)phenyl]pyrazol-4-yl]pyridin-2-one
CID 135355125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355527) is 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CNc1ncc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is WNRKXNRNPURAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN7O/c1-24-21-25-8-13(9-26-21)15-6-20(30)28(2)12-17(15)14-10-27-29(11-14)19-5-3-4-18(22)16(19)7-23/h3-6,8-12H,1-2H3,(H,24,25,26).
What are the key properties of 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 417.86 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[1-methyl-4-[2-(methylamino)pyrimidin-5-yl]-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).