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

C24H22ClN5O — CID 175885577

IUPAC2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccccc3C#N)nn3ccc(CCC(C)(C)O)nc23)cc(Cl)n1
InChIInChI=1S/C24H22ClN5O/c1-15-12-17(13-20(25)27-15)21-22(19-7-5-4-6-16(19)14-26)29-30-11-9-18(28-23(21)30)8-10-24(2,3)31/h4-7,9,11-13,31H,8,10H2,1-3H3
InChIKeyPXFVKHZSTMOLMW-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.00
Rot. Bonds5

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

2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 175885577) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID175885577
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCc1cc(-c2c(-c3ccccc3C#N)nn3ccc(CCC(C)(C)O)nc23)cc(Cl)n1
InChIInChI=1S/C24H22ClN5O/c1-15-12-17(13-20(25)27-15)21-22(19-7-5-4-6-16(19)14-26)29-30-11-9-18(28-23(21)30)8-10-24(2,3)31/h4-7,9,11-13,31H,8,10H2,1-3H3
InChIKeyPXFVKHZSTMOLMW-UHFFFAOYSA-N
XLogP5.00
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.93
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 175885637
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-[[(2R)-2-hydroxypropyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038671
2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 175885601
3-[5-chloro-3-(2,6-dimethyl-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038252
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
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-[(4-hydroxyoxolan-3-yl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038459
[(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
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-[[(3S)-oxolan-3-yl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038432

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 175885577) is 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is Cc1cc(-c2c(-c3ccccc3C#N)nn3ccc(CCC(C)(C)O)nc23)cc(Cl)n1.
What is the InChIKey of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is PXFVKHZSTMOLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-15-12-17(13-20(25)27-15)21-22(19-7-5-4-6-16(19)14-26)29-30-11-9-18(28-23(21)30)8-10-24(2,3)31/h4-7,9,11-13,31H,8,10H2,1-3H3.
What are the key properties of 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 431.93 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 175885577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).