3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile

C21H24N6 — CID 134807943

IUPAC3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile
SMILESCc1nn2c(c1-c1ccnn1C(C)C)N(Cc1cccc(C#N)c1)CCC2
InChIInChI=1S/C21H24N6/c1-15(2)27-19(8-9-23-27)20-16(3)24-26-11-5-10-25(21(20)26)14-18-7-4-6-17(12-18)13-22/h4,6-9,12,15H,5,10-11,14H2,1-3H3
InChIKeyDKMSMPDGXJDMBY-UHFFFAOYSA-N
MW360.47 g/mol
LogP3.92
Rot. Bonds4

About 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile

3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile (PubChem CID 134807943) has the molecular formula C21H24N6 and a molecular weight of 360.47 g/mol. Its IUPAC name is 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile
PubChem CID134807943
Molecular FormulaC21H24N6
Molecular Weight360.47 g/mol
Exact Mass360.21
IUPAC Name3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile
SMILESCc1nn2c(c1-c1ccnn1C(C)C)N(Cc1cccc(C#N)c1)CCC2
InChIInChI=1S/C21H24N6/c1-15(2)27-19(8-9-23-27)20-16(3)24-26-11-5-10-25(21(20)26)14-18-7-4-6-17(12-18)13-22/h4,6-9,12,15H,5,10-11,14H2,1-3H3
InChIKeyDKMSMPDGXJDMBY-UHFFFAOYSA-N
XLogP3.92
TPSA62.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile (CID 134807943) is 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile is Cc1nn2c(c1-c1ccnn1C(C)C)N(Cc1cccc(C#N)c1)CCC2.
What is the InChIKey of 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile?
The InChIKey is DKMSMPDGXJDMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6/c1-15(2)27-19(8-9-23-27)20-16(3)24-26-11-5-10-25(21(20)26)14-18-7-4-6-17(12-18)13-22/h4,6-9,12,15H,5,10-11,14H2,1-3H3.
What are the key properties of 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile?
3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile has a molecular weight of 360.47 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-3-(2-propan-2-ylpyrazol-3-yl)-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 134807943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).