4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide

C18H20N4O4 — CID 98222387

IUPAC4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C(=O)NCc1ccco1
InChIInChI=1S/C18H20N4O4/c1-21-15(16(23)19-9-11-5-4-8-26-11)14(10-20-21)22-17(24)12-6-2-3-7-13(12)18(22)25/h4-5,8,10,12-13H,2-3,6-7,9H2,1H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyLCQUJGWHPFNPDI-STQMWFEESA-N
MW356.38 g/mol
LogP1.62
Rot. Bonds4

About 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide

4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide (PubChem CID 98222387) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
PubChem CID98222387
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C(=O)NCc1ccco1
InChIInChI=1S/C18H20N4O4/c1-21-15(16(23)19-9-11-5-4-8-26-11)14(10-20-21)22-17(24)12-6-2-3-7-13(12)18(22)25/h4-5,8,10,12-13H,2-3,6-7,9H2,1H3,(H,19,23)/t12-,13-/m0/s1
InChIKeyLCQUJGWHPFNPDI-STQMWFEESA-N
XLogP1.62
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazole-4-carboxylic acid
CID 19623698
methyl 4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]benzoate
CID 19398212
4-[[2-(4-bromopyrazol-1-yl)acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398223
4-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398057
4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500316
4-[[2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide
CID 19398159
2-[4-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504711
N-(furan-2-ylmethyl)-1-methyl-4-[[2-(trifluoromethyl)phenyl]methylideneamino]pyrazole-5-carboxamide
CID 4862771
1-(furan-2-ylmethyl)-3-[1-methyl-5-(piperidine-1-carbonyl)pyrazol-4-yl]thiourea
CID 19445679
1-[2-[[5-(furan-2-ylmethylcarbamoyl)-1-methylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502280
N-(furan-2-ylmethyl)-4-[(3-methoxyphenyl)methylideneamino]-1-methylpyrazole-5-carboxamide
CID 4862901
[2-(furan-2-ylmethylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572726

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide (CID 98222387) is 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide is Cn1ncc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)c1C(=O)NCc1ccco1.
What is the InChIKey of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is LCQUJGWHPFNPDI-STQMWFEESA-N. The full InChI is InChI=1S/C18H20N4O4/c1-21-15(16(23)19-9-11-5-4-8-26-11)14(10-20-21)22-17(24)12-6-2-3-7-13(12)18(22)25/h4-5,8,10,12-13H,2-3,6-7,9H2,1H3,(H,19,23)/t12-,13-/m0/s1.
What are the key properties of 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide?
4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 356.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(furan-2-ylmethyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 98222387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).