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

C17H30N4 — CID 66244229

IUPAC4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCC(CC)n1ccc(CN2CC3CNCC3C2(C)C)n1
InChIInChI=1S/C17H30N4/c1-5-15(6-2)21-8-7-14(19-21)12-20-11-13-9-18-10-16(13)17(20,3)4/h7-8,13,15-16,18H,5-6,9-12H2,1-4H3
InChIKeyBTUDNQRAWDWHQU-UHFFFAOYSA-N
MW290.46 g/mol
LogP2.67
Rot. Bonds5

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

4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66244229) has the molecular formula C17H30N4 and a molecular weight of 290.46 g/mol. Its IUPAC name is 4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66244229
Molecular FormulaC17H30N4
Molecular Weight290.46 g/mol
Exact Mass290.25
IUPAC Name4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCCC(CC)n1ccc(CN2CC3CNCC3C2(C)C)n1
InChIInChI=1S/C17H30N4/c1-5-15(6-2)21-8-7-14(19-21)12-20-11-13-9-18-10-16(13)17(20,3)4/h7-8,13,15-16,18H,5-6,9-12H2,1-4H3
InChIKeyBTUDNQRAWDWHQU-UHFFFAOYSA-N
XLogP2.67
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.46
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-dimethyl-5-[(1-methylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 82870404
4,4-dimethyl-5-(pyrimidin-4-ylmethyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242717
5-[(5-ethylfuran-2-yl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242300
5-[(2-ethylphenyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66209948
2,5-dimethyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]piperazine
CID 64845272
5-(2-ethylbutyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208395
5-[(6-methoxy-2-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66242344
4,4-dimethyl-5-[(4-propan-2-yloxyphenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241671
3-[(3-methylazetidin-3-yl)methyl]-1-pentan-3-ylpyrazole
CID 79451419
4,4-dimethyl-5-(2-phenylpropyl)-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66244366
5-[(6-chloro-3-pyridinyl)methyl]-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66241922
4,4-dimethyl-5-[(3-nitrophenyl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 66208783

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66244229) is 4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-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-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CCC(CC)n1ccc(CN2CC3CNCC3C2(C)C)n1.
What is the InChIKey of 4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is BTUDNQRAWDWHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4/c1-5-15(6-2)21-8-7-14(19-21)12-20-11-13-9-18-10-16(13)17(20,3)4/h7-8,13,15-16,18H,5-6,9-12H2,1-4H3.
What are the key properties of 4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
4,4-dimethyl-5-[(1-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 290.46 g/mol, XLogP of 2.67, 5 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-pentan-3-ylpyrazol-3-yl)methyl]-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66244229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).