1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid

C18H24N6O6 — CID 155870490

IUPAC1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
SMILESCC(=O)N1N=C(C)CC12CCC1CN(C(=O)c3ncn(C)n3)CC12.O=C(O)C(=O)O
InChIInChI=1S/C16H22N6O2.C2H2O4/c1-10-6-16(22(18-10)11(2)23)5-4-12-7-21(8-13(12)16)15(24)14-17-9-20(3)19-14;3-1(4)2(5)6/h9,12-13H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAZVFKOVLAGGPIF-UHFFFAOYSA-N
MW420.43 g/mol
LogP-0.18
Rot. Bonds1

About 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid

1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid (PubChem CID 155870490) has the molecular formula C18H24N6O6 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid.

Molecular Properties

Compound Name1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
PubChem CID155870490
Molecular FormulaC18H24N6O6
Molecular Weight420.43 g/mol
Exact Mass420.18
IUPAC Name1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid
SMILESCC(=O)N1N=C(C)CC12CCC1CN(C(=O)c3ncn(C)n3)CC12.O=C(O)C(=O)O
InChIInChI=1S/C16H22N6O2.C2H2O4/c1-10-6-16(22(18-10)11(2)23)5-4-12-7-21(8-13(12)16)15(24)14-17-9-20(3)19-14;3-1(4)2(5)6/h9,12-13H,4-8H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyAZVFKOVLAGGPIF-UHFFFAOYSA-N
XLogP-0.18
TPSA158.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
The IUPAC name of 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid (CID 155870490) is 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid.
What is the SMILES notation for 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
The canonical SMILES for 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid is CC(=O)N1N=C(C)CC12CCC1CN(C(=O)c3ncn(C)n3)CC12.O=C(O)C(=O)O.
What is the InChIKey of 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
The InChIKey is AZVFKOVLAGGPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2.C2H2O4/c1-10-6-16(22(18-10)11(2)23)5-4-12-7-21(8-13(12)16)15(24)14-17-9-20(3)19-14;3-1(4)2(5)6/h9,12-13H,4-8H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid?
1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid has a molecular weight of 420.43 g/mol, XLogP of -0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3'-methyl-2-(1-methyl-1,2,4-triazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-4H-pyrazole]-1'-yl]ethanone;oxalic acid is sourced from PubChem (CID 155870490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).