3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole

C14H23N3 — CID 136968181

IUPAC3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole
SMILESCCCCCCc1nn(C)c2c(C)[nH]c(C)c12
InChIInChI=1S/C14H23N3/c1-5-6-7-8-9-12-13-10(2)15-11(3)14(13)17(4)16-12/h15H,5-9H2,1-4H3
InChIKeyHFEARUINEUXPMT-UHFFFAOYSA-N
MW233.36 g/mol
LogP3.64
Rot. Bonds5

About 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole

3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole (PubChem CID 136968181) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole
PubChem CID136968181
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole
SMILESCCCCCCc1nn(C)c2c(C)[nH]c(C)c12
InChIInChI=1S/C14H23N3/c1-5-6-7-8-9-12-13-10(2)15-11(3)14(13)17(4)16-12/h15H,5-9H2,1-4H3
InChIKeyHFEARUINEUXPMT-UHFFFAOYSA-N
XLogP3.64
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole?
The IUPAC name of 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole (CID 136968181) is 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole?
The canonical SMILES for 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole is CCCCCCc1nn(C)c2c(C)[nH]c(C)c12.
What is the InChIKey of 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole?
The InChIKey is HFEARUINEUXPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3/c1-5-6-7-8-9-12-13-10(2)15-11(3)14(13)17(4)16-12/h15H,5-9H2,1-4H3.
What are the key properties of 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole?
3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole has a molecular weight of 233.36 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-1,4,6-trimethyl-5H-pyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 136968181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).