4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

C32H31BN4O2 — CID 69065152

IUPAC4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2ccc(-c3ccc4c(-c5c(-c6ccccn6)nn6c5CCC6)ccnc4c3)cc2)OC1(C)C
InChIInChI=1S/C32H31BN4O2/c1-31(2)32(3,4)39-33(38-31)23-13-10-21(11-14-23)22-12-15-24-25(16-18-35-27(24)20-22)29-28-9-7-19-37(28)36-30(29)26-8-5-6-17-34-26/h5-6,8,10-18,20H,7,9,19H2,1-4H3
InChIKeyCFEXIXKGBZYKBC-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.07
Rot. Bonds4

About 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline

4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (PubChem CID 69065152) has the molecular formula C32H31BN4O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.

Molecular Properties

Compound Name4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
PubChem CID69065152
Molecular FormulaC32H31BN4O2
Molecular Weight514.44 g/mol
Exact Mass514.25
IUPAC Name4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline
SMILESCC1(C)OB(c2ccc(-c3ccc4c(-c5c(-c6ccccn6)nn6c5CCC6)ccnc4c3)cc2)OC1(C)C
InChIInChI=1S/C32H31BN4O2/c1-31(2)32(3,4)39-33(38-31)23-13-10-21(11-14-23)22-12-15-24-25(16-18-35-27(24)20-22)29-28-9-7-19-37(28)36-30(29)26-8-5-6-17-34-26/h5-6,8,10-18,20H,7,9,19H2,1-4H3
InChIKeyCFEXIXKGBZYKBC-UHFFFAOYSA-N
XLogP6.07
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The IUPAC name of 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline (CID 69065152) is 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline.
What is the SMILES notation for 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The canonical SMILES for 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is CC1(C)OB(c2ccc(-c3ccc4c(-c5c(-c6ccccn6)nn6c5CCC6)ccnc4c3)cc2)OC1(C)C.
What is the InChIKey of 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
The InChIKey is CFEXIXKGBZYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BN4O2/c1-31(2)32(3,4)39-33(38-31)23-13-10-21(11-14-23)22-12-15-24-25(16-18-35-27(24)20-22)29-28-9-7-19-37(28)36-30(29)26-8-5-6-17-34-26/h5-6,8,10-18,20H,7,9,19H2,1-4H3.
What are the key properties of 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline?
4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline has a molecular weight of 514.44 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)-7-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]quinoline is sourced from PubChem (CID 69065152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).