2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

C17H17FN4O2 — CID 86783087

IUPAC2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H17FN4O2/c18-12-3-5-14(6-4-12)22-11-8-13(19-22)7-10-21-16(23)15-2-1-9-20(15)17(21)24/h3-6,8,11,15H,1-2,7,9-10H2
InChIKeyNJMPKLDNBVEYEB-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.98
Rot. Bonds4

About 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione

2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 86783087) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID86783087
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
SMILESO=C1C2CCCN2C(=O)N1CCc1ccn(-c2ccc(F)cc2)n1
InChIInChI=1S/C17H17FN4O2/c18-12-3-5-14(6-4-12)22-11-8-13(19-22)7-10-21-16(23)15-2-1-9-20(15)17(21)24/h3-6,8,11,15H,1-2,7,9-10H2
InChIKeyNJMPKLDNBVEYEB-UHFFFAOYSA-N
XLogP1.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione (CID 86783087) is 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is O=C1C2CCCN2C(=O)N1CCc1ccn(-c2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is NJMPKLDNBVEYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-12-3-5-14(6-4-12)22-11-8-13(19-22)7-10-21-16(23)15-2-1-9-20(15)17(21)24/h3-6,8,11,15H,1-2,7,9-10H2.
What are the key properties of 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione?
2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 328.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 86783087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).