2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

C22H29N5O — CID 123255719

IUPAC2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn[nH]c1C(C)C1CCCC(C)C1
InChIInChI=1S/C22H29N5O/c1-4-17(21(28)19-13-25-27-10-6-9-23-22(19)27)18-12-24-26-20(18)15(3)16-8-5-7-14(2)11-16/h6,9-10,12-17H,4-5,7-8,11H2,1-3H3,(H,24,26)
InChIKeyKAGLZSLYRIXXKD-UHFFFAOYSA-N
MW379.51 g/mol
LogP4.76
Rot. Bonds6

About 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one

2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (PubChem CID 123255719) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.

Molecular Properties

Compound Name2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
PubChem CID123255719
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn[nH]c1C(C)C1CCCC(C)C1
InChIInChI=1S/C22H29N5O/c1-4-17(21(28)19-13-25-27-10-6-9-23-22(19)27)18-12-24-26-20(18)15(3)16-8-5-7-14(2)11-16/h6,9-10,12-17H,4-5,7-8,11H2,1-3H3,(H,24,26)
InChIKeyKAGLZSLYRIXXKD-UHFFFAOYSA-N
XLogP4.76
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-Cyclopropyl-1H-pyrazol-3-YL)methyl]-N,6-dimethylpyrazolo[1,5-A]pyrimidine-3-carboxamide
CID 50975978
(2-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926776
(5-methylpyrazolo[1,5-a]pyrimidin-3-yl)-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 71926845
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl)-[(3S)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95221617
5-amino-2-cyclohexyl-N-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122516690
N-[5-[1-(3,3-difluorocyclohexyl)ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123262056
N-[5-[1-[4-(1,1-difluoroethyl)cycloheptyl]ethyl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123302116
1-[5-[(5S)-5-amino-3,3-difluorocyclohexyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-[2-(difluoromethyl)-5-methylpyrazol-3-yl]ethanone
CID 138727726
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-4-yl)methanone
CID 139482686
2-[(1R)-1-cyclopropylethyl]-5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140648217
2-[(1S)-1-cyclopropylethyl]-5-[(2R)-2-(5-fluoro-1-methyl-2-oxo-3-pyridinyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 140648222
[(2R)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]cyclohexyl]-[2-(trifluoromethyl)cyclohexyl]methanone
CID 140928636

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The IUPAC name of 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one (CID 123255719) is 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one.
What is the SMILES notation for 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The canonical SMILES for 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is CCC(C(=O)c1cnn2cccnc12)c1cn[nH]c1C(C)C1CCCC(C)C1.
What is the InChIKey of 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
The InChIKey is KAGLZSLYRIXXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-4-17(21(28)19-13-25-27-10-6-9-23-22(19)27)18-12-24-26-20(18)15(3)16-8-5-7-14(2)11-16/h6,9-10,12-17H,4-5,7-8,11H2,1-3H3,(H,24,26).
What are the key properties of 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one?
2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one has a molecular weight of 379.51 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-(3-methylcyclohexyl)ethyl]-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one is sourced from PubChem (CID 123255719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).