2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine

C20H29BFN3O2 — CID 174014083

IUPAC2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESCC1CC(F)=CC=C1c1nn2c(c1B1OC(C)(C)C(C)(C)O1)CN(C)CC2
InChIInChI=1S/C20H29BFN3O2/c1-13-11-14(22)7-8-15(13)18-17(16-12-24(6)9-10-25(16)23-18)21-26-19(2,3)20(4,5)27-21/h7-8,13H,9-12H2,1-6H3
InChIKeyMPJQOMVAILQPNE-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.90
Rot. Bonds2

About 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine

2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (PubChem CID 174014083) has the molecular formula C20H29BFN3O2 and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.

Molecular Properties

Compound Name2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
PubChem CID174014083
Molecular FormulaC20H29BFN3O2
Molecular Weight373.28 g/mol
Exact Mass373.23
IUPAC Name2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
SMILESCC1CC(F)=CC=C1c1nn2c(c1B1OC(C)(C)C(C)(C)O1)CN(C)CC2
InChIInChI=1S/C20H29BFN3O2/c1-13-11-14(22)7-8-15(13)18-17(16-12-24(6)9-10-25(16)23-18)21-26-19(2,3)20(4,5)27-21/h7-8,13H,9-12H2,1-6H3
InChIKeyMPJQOMVAILQPNE-UHFFFAOYSA-N
XLogP2.90
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 166152262
(2R)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 166092276
1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 164753541
2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydropyrazolo[1,5-a]pyridine
CID 123870182
2,3-ditert-butyl-5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 164761854
1,3,5-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2795311
1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 71090155
2-(4-methylpiperazin-1-yl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 169112889
5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 150705145
3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
CID 143678827
4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 175593108
(5S)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)cyclohex-2-en-1-one
CID 129406662

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The IUPAC name of 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine (CID 174014083) is 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine.
What is the SMILES notation for 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The canonical SMILES for 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is CC1CC(F)=CC=C1c1nn2c(c1B1OC(C)(C)C(C)(C)O1)CN(C)CC2.
What is the InChIKey of 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
The InChIKey is MPJQOMVAILQPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BFN3O2/c1-13-11-14(22)7-8-15(13)18-17(16-12-24(6)9-10-25(16)23-18)21-26-19(2,3)20(4,5)27-21/h7-8,13H,9-12H2,1-6H3.
What are the key properties of 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine?
2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine has a molecular weight of 373.28 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine is sourced from PubChem (CID 174014083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).