4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile

C19H25BN4O2 — CID 140891398

IUPAC4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
SMILESCC1(C)OB(c2cnn3ccnc(C4CCC(C#N)CC4)c23)OC1(C)C
InChIInChI=1S/C19H25BN4O2/c1-18(2)19(3,4)26-20(25-18)15-12-23-24-10-9-22-16(17(15)24)14-7-5-13(11-21)6-8-14/h9-10,12-14H,5-8H2,1-4H3
InChIKeySMIXRFNQUODNQW-UHFFFAOYSA-N
MW352.25 g/mol
LogP2.83
Rot. Bonds2

About 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile

4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile (PubChem CID 140891398) has the molecular formula C19H25BN4O2 and a molecular weight of 352.25 g/mol. Its IUPAC name is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
PubChem CID140891398
Molecular FormulaC19H25BN4O2
Molecular Weight352.25 g/mol
Exact Mass352.21
IUPAC Name4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
SMILESCC1(C)OB(c2cnn3ccnc(C4CCC(C#N)CC4)c23)OC1(C)C
InChIInChI=1S/C19H25BN4O2/c1-18(2)19(3,4)26-20(25-18)15-12-23-24-10-9-22-16(17(15)24)14-7-5-13(11-21)6-8-14/h9-10,12-14H,5-8H2,1-4H3
InChIKeySMIXRFNQUODNQW-UHFFFAOYSA-N
XLogP2.83
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.25
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 58385948
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo(1,5-a)pyridine
CID 125501389
5-(Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo(1,5-a)pyridine
CID 131637505
1,3-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 141489394
6,7-Dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 155858898
2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrazolo[4,3-b]pyridine hydrochloride
CID 165950536
2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 53241654
1-[(4,4-Difluorocyclohexyl)methyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 90426500
2-Cyclopropyl-5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridine
CID 123182504
4-[3-[2-Fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
CID 135249366
4-[3-[3-Fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 135249380
4-[3-[3-Fluoro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]phenyl]pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile
CID 135249497

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile (CID 140891398) is 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile is CC1(C)OB(c2cnn3ccnc(C4CCC(C#N)CC4)c23)OC1(C)C.
What is the InChIKey of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
The InChIKey is SMIXRFNQUODNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN4O2/c1-18(2)19(3,4)26-20(25-18)15-12-23-24-10-9-22-16(17(15)24)14-7-5-13(11-21)6-8-14/h9-10,12-14H,5-8H2,1-4H3.
What are the key properties of 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile?
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile has a molecular weight of 352.25 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyrazin-4-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 140891398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).