1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole

C16H27N3 — CID 58796729

IUPAC1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole
SMILESCc1c(C)n(C)c2c(C(C)(C)C)nn(C(C)(C)C)c12
InChIInChI=1S/C16H27N3/c1-10-11(2)18(9)13-12(10)19(16(6,7)8)17-14(13)15(3,4)5/h1-9H3
InChIKeySPGDHTNUTTUOCH-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.04
Rot. Bonds

About 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole

1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole (PubChem CID 58796729) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole.

Molecular Properties

Compound Name1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole
PubChem CID58796729
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole
SMILESCc1c(C)n(C)c2c(C(C)(C)C)nn(C(C)(C)C)c12
InChIInChI=1S/C16H27N3/c1-10-11(2)18(9)13-12(10)19(16(6,7)8)17-14(13)15(3,4)5/h1-9H3
InChIKeySPGDHTNUTTUOCH-UHFFFAOYSA-N
XLogP4.04
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 134535174
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CID 136968181
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CID 145552812
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CID 162696150
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CID 163756089
CID 163756089
CID 163829217
CID 163829217
CID 159316252
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CID 159927339
CID 159927339

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole?
The IUPAC name of 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole (CID 58796729) is 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole.
What is the SMILES notation for 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole?
The canonical SMILES for 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole is Cc1c(C)n(C)c2c(C(C)(C)C)nn(C(C)(C)C)c12.
What is the InChIKey of 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole?
The InChIKey is SPGDHTNUTTUOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-10-11(2)18(9)13-12(10)19(16(6,7)8)17-14(13)15(3,4)5/h1-9H3.
What are the key properties of 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole?
1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole has a molecular weight of 261.41 g/mol, XLogP of 4.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-4,5,6-trimethylpyrrolo[3,2-c]pyrazole is sourced from PubChem (CID 58796729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).