3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C20H14ClN5 — CID 157038252

IUPAC3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(Cl)nc23)cc(C)n1
InChIInChI=1S/C20H14ClN5/c1-12-8-16(9-13(2)23-12)18-19(15-5-3-4-14(10-15)11-22)25-26-7-6-17(21)24-20(18)26/h3-10H,1-2H3
InChIKeyLMMYDMWCSXHUOX-UHFFFAOYSA-N
MW359.82 g/mol
LogP4.60
Rot. Bonds2

About 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 157038252) has the molecular formula C20H14ClN5 and a molecular weight of 359.82 g/mol. Its IUPAC name is 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID157038252
Molecular FormulaC20H14ClN5
Molecular Weight359.82 g/mol
Exact Mass359.09
IUPAC Name3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(Cl)nc23)cc(C)n1
InChIInChI=1S/C20H14ClN5/c1-12-8-16(9-13(2)23-12)18-19(15-5-3-4-14(10-15)11-22)25-26-7-6-17(21)24-20(18)26/h3-10H,1-2H3
InChIKeyLMMYDMWCSXHUOX-UHFFFAOYSA-N
XLogP4.60
TPSA66.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.82
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038671
3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 175885580
3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-(2-cyanopropan-2-yl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 157038445
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(1-imino-1-oxo-1,4-thiazinan-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038437
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038459
1-(2-aminoethyl)-3-[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]urea
CID 157038390
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038432
3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)-N-[(3S,4S)-4-hydroxypyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 168819667
3-[3-(2,6-dimethyl-4-pyridinyl)-5-[(1-methyl-2-oxopiperidin-4-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038163
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(1R)-1-[(6S)-4,7-dioxaspiro[2.4]hept-1-en-6-yl]ethyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 166829313
[(2-amino-2-methylpropyl)-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoyl]amino] 2,2,2-trifluoroacetate
CID 157038676
tert-butyl (3S)-3-[[3-(2-chloro-6-methyl-4-pyridinyl)-2-(3-cyanophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamoylamino]pyrrolidine-1-carboxylate
CID 157038407

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 157038252) is 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is Cc1cc(-c2c(-c3cccc(C#N)c3)nn3ccc(Cl)nc23)cc(C)n1.
What is the InChIKey of 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is LMMYDMWCSXHUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5/c1-12-8-16(9-13(2)23-12)18-19(15-5-3-4-14(10-15)11-22)25-26-7-6-17(21)24-20(18)26/h3-10H,1-2H3.
What are the key properties of 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 359.82 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 157038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).