1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole

C18H19BN2O3 — CID 25171121

IUPAC1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole
SMILESCO[C@H](C)c1ccccc1B1O[C@H]2C=CC=C(n3cccn3)[C@H]2O1
InChIInChI=1S/C18H19BN2O3/c1-13(22-2)14-7-3-4-8-15(14)19-23-17-10-5-9-16(18(17)24-19)21-12-6-11-20-21/h3-13,17-18H,1-2H3/t13-,17+,18-/m1/s1
InChIKeyIAELIHVMQAVHED-JEBQAFNWSA-N
MW322.17 g/mol
LogP2.18
Rot. Bonds4

About 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole

1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole (PubChem CID 25171121) has the molecular formula C18H19BN2O3 and a molecular weight of 322.17 g/mol. Its IUPAC name is 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole.

Molecular Properties

Compound Name1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole
PubChem CID25171121
Molecular FormulaC18H19BN2O3
Molecular Weight322.17 g/mol
Exact Mass322.15
IUPAC Name1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole
SMILESCO[C@H](C)c1ccccc1B1O[C@H]2C=CC=C(n3cccn3)[C@H]2O1
InChIInChI=1S/C18H19BN2O3/c1-13(22-2)14-7-3-4-8-15(14)19-23-17-10-5-9-16(18(17)24-19)21-12-6-11-20-21/h3-13,17-18H,1-2H3/t13-,17+,18-/m1/s1
InChIKeyIAELIHVMQAVHED-JEBQAFNWSA-N
XLogP2.18
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole?
The IUPAC name of 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole (CID 25171121) is 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole.
What is the SMILES notation for 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole?
The canonical SMILES for 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole is CO[C@H](C)c1ccccc1B1O[C@H]2C=CC=C(n3cccn3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole?
The InChIKey is IAELIHVMQAVHED-JEBQAFNWSA-N. The full InChI is InChI=1S/C18H19BN2O3/c1-13(22-2)14-7-3-4-8-15(14)19-23-17-10-5-9-16(18(17)24-19)21-12-6-11-20-21/h3-13,17-18H,1-2H3/t13-,17+,18-/m1/s1.
What are the key properties of 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole?
1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole has a molecular weight of 322.17 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-2-[2-[(1R)-1-methoxyethyl]phenyl]-3a,7a-dihydro-1,3,2-benzodioxaborol-4-yl]pyrazole is sourced from PubChem (CID 25171121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).