azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone

C24H30N4O — CID 3698421

IUPACazepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccc(C)c(Cc2c(C)nc3c(C(=O)N4CCCCCC4)cnn3c2C)c1
InChIInChI=1S/C24H30N4O/c1-16-9-10-17(2)20(13-16)14-21-18(3)26-23-22(15-25-28(23)19(21)4)24(29)27-11-7-5-6-8-12-27/h9-10,13,15H,5-8,11-12,14H2,1-4H3
InChIKeyVUXVHZXJLRWORR-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.57
Rot. Bonds3

About azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone

azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 3698421) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID3698421
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Nameazepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1ccc(C)c(Cc2c(C)nc3c(C(=O)N4CCCCCC4)cnn3c2C)c1
InChIInChI=1S/C24H30N4O/c1-16-9-10-17(2)20(13-16)14-21-18(3)26-23-22(15-25-28(23)19(21)4)24(29)27-11-7-5-6-8-12-27/h9-10,13,15H,5-8,11-12,14H2,1-4H3
InChIKeyVUXVHZXJLRWORR-UHFFFAOYSA-N
XLogP4.57
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 3698415
[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3262969
[5,7-dimethyl-6-[(2,4,6-trimethylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]-morpholin-4-ylmethanone
CID 122176403
[6-[(2-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 3262973
[6-[(4-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 3400698
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 4171846
6-benzyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 4547315
[5,7-dimethyl-6-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91908141
5,7-dimethyl-N-propyl-6-[(2,4,6-trimethylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 3393297
[6-[(3-chlorophenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5221008
(2,4-dimethylphenyl)-pyrrolidin-1-ylmethanone
CID 925317
6-[(4-chlorophenyl)methyl]-N-cyclohexyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 4300024

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 3698421) is azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cc1ccc(C)c(Cc2c(C)nc3c(C(=O)N4CCCCCC4)cnn3c2C)c1.
What is the InChIKey of azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is VUXVHZXJLRWORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O/c1-16-9-10-17(2)20(13-16)14-21-18(3)26-23-22(15-25-28(23)19(21)4)24(29)27-11-7-5-6-8-12-27/h9-10,13,15H,5-8,11-12,14H2,1-4H3.
What are the key properties of azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 390.53 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-[(2,5-dimethylphenyl)methyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 3698421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).