methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate

C14H15N3O5 — CID 98222304

IUPACmethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)cnn1C
InChIInChI=1S/C14H15N3O5/c1-16-11(14(20)21-2)6(5-15-16)17-12(18)9-7-3-4-8(22-7)10(9)13(17)19/h5,7-10H,3-4H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyTXBDLQIHDAPXIX-XKNYDFJKSA-N
MW305.29 g/mol
LogP-0.13
Rot. Bonds2

About methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate

methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate (PubChem CID 98222304) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate
PubChem CID98222304
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)cnn1C
InChIInChI=1S/C14H15N3O5/c1-16-11(14(20)21-2)6(5-15-16)17-12(18)9-7-3-4-8(22-7)10(9)13(17)19/h5,7-10H,3-4H2,1-2H3/t7-,8-,9-,10-/m0/s1
InChIKeyTXBDLQIHDAPXIX-XKNYDFJKSA-N
XLogP-0.13
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate (CID 98222304) is methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2CC[C@@H]3O2)cnn1C.
What is the InChIKey of methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate?
The InChIKey is TXBDLQIHDAPXIX-XKNYDFJKSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-16-11(14(20)21-2)6(5-15-16)17-12(18)9-7-3-4-8(22-7)10(9)13(17)19/h5,7-10H,3-4H2,1-2H3/t7-,8-,9-,10-/m0/s1.
What are the key properties of methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate?
methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate has a molecular weight of 305.29 g/mol, XLogP of -0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 98222304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).