4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H22N4 — CID 82870404

IUPAC4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1ccc(CN2CC3CNCC3C2(C)C)n1
InChIInChI=1S/C13H22N4/c1-13(2)12-7-14-6-10(12)8-17(13)9-11-4-5-16(3)15-11/h4-5,10,12,14H,6-9H2,1-3H3
InChIKeyLKVGJKSHPRHWJW-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.85
Rot. Bonds2

About 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 82870404) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID82870404
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCn1ccc(CN2CC3CNCC3C2(C)C)n1
InChIInChI=1S/C13H22N4/c1-13(2)12-7-14-6-10(12)8-17(13)9-11-4-5-16(3)15-11/h4-5,10,12,14H,6-9H2,1-3H3
InChIKeyLKVGJKSHPRHWJW-UHFFFAOYSA-N
XLogP0.85
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 82870404) is 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is Cn1ccc(CN2CC3CNCC3C2(C)C)n1.
What is the InChIKey of 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is LKVGJKSHPRHWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-13(2)12-7-14-6-10(12)8-17(13)9-11-4-5-16(3)15-11/h4-5,10,12,14H,6-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 234.35 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 82870404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).