2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

C22H23N7O — CID 175885601

IUPAC2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCCn1nccc1-c1c(-c2ccccc2C#N)nn2ccc(NCC(C)(C)O)nc12
InChIInChI=1S/C22H23N7O/c1-4-28-17(9-11-25-28)19-20(16-8-6-5-7-15(16)13-23)27-29-12-10-18(26-21(19)29)24-14-22(2,3)30/h5-12,30H,4,14H2,1-3H3,(H,24,26)
InChIKeyFOLXKUQLPYUBDO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.33
Rot. Bonds6

About 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile

2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (PubChem CID 175885601) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
PubChem CID175885601
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
SMILESCCn1nccc1-c1c(-c2ccccc2C#N)nn2ccc(NCC(C)(C)O)nc12
InChIInChI=1S/C22H23N7O/c1-4-28-17(9-11-25-28)19-20(16-8-6-5-7-15(16)13-23)27-29-12-10-18(26-21(19)29)24-14-22(2,3)30/h5-12,30H,4,14H2,1-3H3,(H,24,26)
InChIKeyFOLXKUQLPYUBDO-UHFFFAOYSA-N
XLogP3.33
TPSA104.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(3-hydroxy-3-methylbutyl)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 175885577
2-methyl-1-(pyrazolo[1,5-a]pyrimidin-5-ylamino)propan-2-ol
CID 115372604
2-[3-(2-chloro-6-methyl-4-pyridinyl)-5-(2-hydroxy-2-methylpropoxy)pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 175885637
2-(3-cyanophenyl)-3-(1-ethyl-4-methylpyrazol-5-yl)-N-(2-hydroxy-2-methylpropyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 157038660
2-(furan-2-yl)-5-[(3-methyl-2-pyridinyl)methylamino]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 157038474
2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
CID 55068379
2-[2-(2-hydroxy-2-methylpropyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]benzonitrile
CID 131938215
3-[3-(2-chloro-6-methyl-4-pyridinyl)-5-[[(2R)-2-hydroxypropyl]amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile
CID 157038671
2-[4-[(2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943643
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-[5-amino-8-(1-ethyl-6-oxo-3-pyridinyl)-2-[(3-methyl-2-pyridinyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]benzonitrile
CID 175743325
2-(2-methylpyrazol-3-yl)benzene-1,3-dicarbonitrile
CID 173078180

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The IUPAC name of 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile (CID 175885601) is 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile.
What is the SMILES notation for 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The canonical SMILES for 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is CCn1nccc1-c1c(-c2ccccc2C#N)nn2ccc(NCC(C)(C)O)nc12.
What is the InChIKey of 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
The InChIKey is FOLXKUQLPYUBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-4-28-17(9-11-25-28)19-20(16-8-6-5-7-15(16)13-23)27-29-12-10-18(26-21(19)29)24-14-22(2,3)30/h5-12,30H,4,14H2,1-3H3,(H,24,26).
What are the key properties of 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile?
2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-ethylpyrazol-3-yl)-5-[(2-hydroxy-2-methylpropyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 175885601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).