4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole

C20H35N3 — CID 163829217

IUPAC4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole
SMILESCCCCCCc1nn(C)c2c(C(C)(C)C)[nH]c(C(C)(C)C)c12
InChIInChI=1S/C20H35N3/c1-9-10-11-12-13-14-15-16(23(8)22-14)18(20(5,6)7)21-17(15)19(2,3)4/h21H,9-13H2,1-8H3
InChIKeyOCFMDGKDRACTLZ-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.62
Rot. Bonds5

About 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole

4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole (PubChem CID 163829217) has the molecular formula C20H35N3 and a molecular weight of 317.52 g/mol. Its IUPAC name is 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole
PubChem CID163829217
Molecular FormulaC20H35N3
Molecular Weight317.52 g/mol
Exact Mass317.28
IUPAC Name4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole
SMILESCCCCCCc1nn(C)c2c(C(C)(C)C)[nH]c(C(C)(C)C)c12
InChIInChI=1S/C20H35N3/c1-9-10-11-12-13-14-15-16(23(8)22-14)18(20(5,6)7)21-17(15)19(2,3)4/h21H,9-13H2,1-8H3
InChIKeyOCFMDGKDRACTLZ-UHFFFAOYSA-N
XLogP5.62
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 58796729
CID 58796729
CID 91364242
CID 91364242
CID 136968181
CID 136968181
CID 145552812
CID 145552812
CID 137199587
CID 137199587

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole?
The IUPAC name of 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole (CID 163829217) is 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole?
The canonical SMILES for 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole is CCCCCCc1nn(C)c2c(C(C)(C)C)[nH]c(C(C)(C)C)c12.
What is the InChIKey of 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole?
The InChIKey is OCFMDGKDRACTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3/c1-9-10-11-12-13-14-15-16(23(8)22-14)18(20(5,6)7)21-17(15)19(2,3)4/h21H,9-13H2,1-8H3.
What are the key properties of 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole?
4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole has a molecular weight of 317.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-3-hexyl-1-methyl-5H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 163829217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).