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

C18H28N4O2 — CID 154116224

IUPAC2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCc1cc(CN2CC3CN(C(=O)O)CC3C2)n(C2CCCCC2)n1
InChIInChI=1S/C18H28N4O2/c1-13-7-17(22(19-13)16-5-3-2-4-6-16)12-20-8-14-10-21(18(23)24)11-15(14)9-20/h7,14-16H,2-6,8-12H2,1H3,(H,23,24)
InChIKeyVEEQBJCABDUTOX-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.74
Rot. Bonds3

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

2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 154116224) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID154116224
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESCc1cc(CN2CC3CN(C(=O)O)CC3C2)n(C2CCCCC2)n1
InChIInChI=1S/C18H28N4O2/c1-13-7-17(22(19-13)16-5-3-2-4-6-16)12-20-8-14-10-21(18(23)24)11-15(14)9-20/h7,14-16H,2-6,8-12H2,1H3,(H,23,24)
InChIKeyVEEQBJCABDUTOX-UHFFFAOYSA-N
XLogP2.74
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 154116224) is 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is Cc1cc(CN2CC3CN(C(=O)O)CC3C2)n(C2CCCCC2)n1.
What is the InChIKey of 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is VEEQBJCABDUTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13-7-17(22(19-13)16-5-3-2-4-6-16)12-20-8-14-10-21(18(23)24)11-15(14)9-20/h7,14-16H,2-6,8-12H2,1H3,(H,23,24).
What are the key properties of 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyl-5-methylpyrazol-3-yl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154116224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).