4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine

C25H29N5 — CID 6538874

IUPAC4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESCC(C)(C)c1ccc(-c2nnc3n[nH]c(N)c3c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H29N5/c1-24(2,3)17-11-7-15(8-12-17)19-20-22(26)28-30-23(20)29-27-21(19)16-9-13-18(14-10-16)25(4,5)6/h7-14H,1-6H3,(H3,26,28,29,30)
InChIKeyKFWXNTMBHKFKGM-UHFFFAOYSA-N
MW399.54 g/mol
LogP5.86
Rot. Bonds2

About 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine

4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine (PubChem CID 6538874) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine.

Molecular Properties

Compound Name4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
PubChem CID6538874
Molecular FormulaC25H29N5
Molecular Weight399.54 g/mol
Exact Mass399.24
IUPAC Name4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
SMILESCC(C)(C)c1ccc(-c2nnc3n[nH]c(N)c3c2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H29N5/c1-24(2,3)17-11-7-15(8-12-17)19-20-22(26)28-30-23(20)29-27-21(19)16-9-13-18(14-10-16)25(4,5)6/h7-14H,1-6H3,(H3,26,28,29,30)
InChIKeyKFWXNTMBHKFKGM-UHFFFAOYSA-N
XLogP5.86
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The IUPAC name of 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine (CID 6538874) is 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine.
What is the SMILES notation for 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The canonical SMILES for 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine is CC(C)(C)c1ccc(-c2nnc3n[nH]c(N)c3c2-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
The InChIKey is KFWXNTMBHKFKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5/c1-24(2,3)17-11-7-15(8-12-17)19-20-22(26)28-30-23(20)29-27-21(19)16-9-13-18(14-10-16)25(4,5)6/h7-14H,1-6H3,(H3,26,28,29,30).
What are the key properties of 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine?
4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine has a molecular weight of 399.54 g/mol, XLogP of 5.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-tert-butylphenyl)-2H-pyrazolo[3,4-c]pyridazin-3-amine is sourced from PubChem (CID 6538874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).