(7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

C17H16F2N4O2 — CID 154782407

IUPAC(7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc(N2C(=O)[C@@H]3CC(F)(F)CN3C2=O)n(Cc2ccccc2)n1
InChIInChI=1S/C17H16F2N4O2/c1-11-7-14(22(20-11)9-12-5-3-2-4-6-12)23-15(24)13-8-17(18,19)10-21(13)16(23)25/h2-7,13H,8-10H2,1H3/t13-/m0/s1
InChIKeyCFVLBPZRYKHBFN-ZDUSSCGKSA-N
MW346.34 g/mol
LogP2.42
Rot. Bonds3

About (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione

(7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (PubChem CID 154782407) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.

Molecular Properties

Compound Name(7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
PubChem CID154782407
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
SMILESCc1cc(N2C(=O)[C@@H]3CC(F)(F)CN3C2=O)n(Cc2ccccc2)n1
InChIInChI=1S/C17H16F2N4O2/c1-11-7-14(22(20-11)9-12-5-3-2-4-6-12)23-15(24)13-8-17(18,19)10-21(13)16(23)25/h2-7,13H,8-10H2,1H3/t13-/m0/s1
InChIKeyCFVLBPZRYKHBFN-ZDUSSCGKSA-N
XLogP2.42
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.42
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 (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The IUPAC name of (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione (CID 154782407) is (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione.
What is the SMILES notation for (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The canonical SMILES for (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is Cc1cc(N2C(=O)[C@@H]3CC(F)(F)CN3C2=O)n(Cc2ccccc2)n1.
What is the InChIKey of (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
The InChIKey is CFVLBPZRYKHBFN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-11-7-14(22(20-11)9-12-5-3-2-4-6-12)23-15(24)13-8-17(18,19)10-21(13)16(23)25/h2-7,13H,8-10H2,1H3/t13-/m0/s1.
What are the key properties of (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione?
(7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione has a molecular weight of 346.34 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-(2-benzyl-5-methylpyrazol-3-yl)-6,6-difluoro-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione is sourced from PubChem (CID 154782407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).