N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H29BN4O4 — CID 169087502

IUPACN-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)OB(c2cnc3c(C(=O)NC45CCC(O)(CC4)CC5)cnn3c2)OC1(C)C
InChIInChI=1S/C21H29BN4O4/c1-18(2)19(3,4)30-22(29-18)14-11-23-16-15(12-24-26(16)13-14)17(27)25-20-5-8-21(28,9-6-20)10-7-20/h11-13,28H,5-10H2,1-4H3,(H,25,27)
InChIKeyMFPKVTYFVMNYHS-UHFFFAOYSA-N
MW412.30 g/mol
LogP1.60
Rot. Bonds3

About N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 169087502) has the molecular formula C21H29BN4O4 and a molecular weight of 412.30 g/mol. Its IUPAC name is N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID169087502
Molecular FormulaC21H29BN4O4
Molecular Weight412.30 g/mol
Exact Mass412.23
IUPAC NameN-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1(C)OB(c2cnc3c(C(=O)NC45CCC(O)(CC4)CC5)cnn3c2)OC1(C)C
InChIInChI=1S/C21H29BN4O4/c1-18(2)19(3,4)30-22(29-18)14-11-23-16-15(12-24-26(16)13-14)17(27)25-20-5-8-21(28,9-6-20)10-7-20/h11-13,28H,5-10H2,1-4H3,(H,25,27)
InChIKeyMFPKVTYFVMNYHS-UHFFFAOYSA-N
XLogP1.60
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine
CID 171921879
N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169087441
N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 46739601
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
6-acetyl-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 12680693
N-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 155787551
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664
N-(1-bicyclo[1.1.1]pentanyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 166001366
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
CID 175100743
ethyl 2-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]cyclopropyl]acetate
CID 90296726
1-[2-(methylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 137346802

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 169087502) is N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)OB(c2cnc3c(C(=O)NC45CCC(O)(CC4)CC5)cnn3c2)OC1(C)C.
What is the InChIKey of N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is MFPKVTYFVMNYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BN4O4/c1-18(2)19(3,4)30-22(29-18)14-11-23-16-15(12-24-26(16)13-14)17(27)25-20-5-8-21(28,9-6-20)10-7-20/h11-13,28H,5-10H2,1-4H3,(H,25,27).
What are the key properties of N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 412.30 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-1-bicyclo[2.2.2]octanyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 169087502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).