4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile

C21H22N6O — CID 34977953

IUPAC4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)n2ncc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c2n1
InChIInChI=1S/C21H22N6O/c1-15-11-16(2)27-20(24-15)19(13-23-27)21(28)26-9-7-25(8-10-26)14-18-5-3-17(12-22)4-6-18/h3-6,11,13H,7-10,14H2,1-2H3
InChIKeyDZXHCFHTQKEXFN-UHFFFAOYSA-N
MW374.45 g/mol
LogP2.18
Rot. Bonds3

About 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile

4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 34977953) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID34977953
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
SMILESCc1cc(C)n2ncc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c2n1
InChIInChI=1S/C21H22N6O/c1-15-11-16(2)27-20(24-15)19(13-23-27)21(28)26-9-7-25(8-10-26)14-18-5-3-17(12-22)4-6-18/h3-6,11,13H,7-10,14H2,1-2H3
InChIKeyDZXHCFHTQKEXFN-UHFFFAOYSA-N
XLogP2.18
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441921
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19441391
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441922
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-morpholin-4-ylmethanone
CID 17060260
4-[[4-(2-methylfuran-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 27755791
N-(2-chlorophenyl)-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetamide
CID 39624781
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
CID 51725471
4-[[4-(2,4-dimethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 43042573
(3,5-dimethylpiperidin-1-yl)-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 42952771
[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 167772642
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30838578
[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441397

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile (CID 34977953) is 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile is Cc1cc(C)n2ncc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c2n1.
What is the InChIKey of 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is DZXHCFHTQKEXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-15-11-16(2)27-20(24-15)19(13-23-27)21(28)26-9-7-25(8-10-26)14-18-5-3-17(12-22)4-6-18/h3-6,11,13H,7-10,14H2,1-2H3.
What are the key properties of 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile?
4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 374.45 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 34977953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).