2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C18H16ClN3O3 — CID 17023453

IUPAC2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1c1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClN3O3/c19-11-3-1-10(2-4-11)8-21-9-12(7-20-21)22-17(23)15-13-5-6-14(25-13)16(15)18(22)24/h1-4,7,9,13-16H,5-6,8H2
InChIKeyPZOLHLTWVGDAPM-UHFFFAOYSA-N
MW357.80 g/mol
LogP2.25
Rot. Bonds3

About 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 17023453) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID17023453
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1C2C3CCC(O3)C2C(=O)N1c1cnn(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C18H16ClN3O3/c19-11-3-1-10(2-4-11)8-21-9-12(7-20-21)22-17(23)15-13-5-6-14(25-13)16(15)18(22)24/h1-4,7,9,13-16H,5-6,8H2
InChIKeyPZOLHLTWVGDAPM-UHFFFAOYSA-N
XLogP2.25
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 17023453) is 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1C2C3CCC(O3)C2C(=O)N1c1cnn(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PZOLHLTWVGDAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-11-3-1-10(2-4-11)8-21-9-12(7-20-21)22-17(23)15-13-5-6-14(25-13)16(15)18(22)24/h1-4,7,9,13-16H,5-6,8H2.
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 357.80 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 17023453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).