1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline

C33H43N5O2 — CID 126578315

IUPAC1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc3ccccc3c(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n(C2CCCCO2)n1
InChIInChI=1S/C33H43N5O2/c1-32(2,3)27-20-25(37(35-27)29-15-9-11-17-39-29)24-19-22-13-7-8-14-23(22)31(34-24)26-21-28(33(4,5)6)36-38(26)30-16-10-12-18-40-30/h7-8,13-14,19-21,29-30H,9-12,15-18H2,1-6H3
InChIKeyXNBFPGQKGBOHJY-UHFFFAOYSA-N
MW541.74 g/mol
LogP7.95
Rot. Bonds4

About 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline

1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline (PubChem CID 126578315) has the molecular formula C33H43N5O2 and a molecular weight of 541.74 g/mol. Its IUPAC name is 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline.

Molecular Properties

Compound Name1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline
PubChem CID126578315
Molecular FormulaC33H43N5O2
Molecular Weight541.74 g/mol
Exact Mass541.34
IUPAC Name1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline
SMILESCC(C)(C)c1cc(-c2cc3ccccc3c(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n(C2CCCCO2)n1
InChIInChI=1S/C33H43N5O2/c1-32(2,3)27-20-25(37(35-27)29-15-9-11-17-39-29)24-19-22-13-7-8-14-23(22)31(34-24)26-21-28(33(4,5)6)36-38(26)30-16-10-12-18-40-30/h7-8,13-14,19-21,29-30H,9-12,15-18H2,1-6H3
InChIKeyXNBFPGQKGBOHJY-UHFFFAOYSA-N
XLogP7.95
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.74
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline?
The IUPAC name of 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline (CID 126578315) is 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline.
What is the SMILES notation for 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline?
The canonical SMILES for 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline is CC(C)(C)c1cc(-c2cc3ccccc3c(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n(C2CCCCO2)n1.
What is the InChIKey of 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline?
The InChIKey is XNBFPGQKGBOHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O2/c1-32(2,3)27-20-25(37(35-27)29-15-9-11-17-39-29)24-19-22-13-7-8-14-23(22)31(34-24)26-21-28(33(4,5)6)36-38(26)30-16-10-12-18-40-30/h7-8,13-14,19-21,29-30H,9-12,15-18H2,1-6H3.
What are the key properties of 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline?
1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline has a molecular weight of 541.74 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]isoquinoline is sourced from PubChem (CID 126578315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).