[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone

C20H23F2N3O2 — CID 154801319

IUPAC[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)c1C(F)F
InChIInChI=1S/C20H23F2N3O2/c1-12-6-4-5-7-15(12)25-17(18(21)22)13(8-23-25)19(26)24-11-20(2,3)14-9-27-10-16(14)24/h4-8,14,16,18H,9-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyHXMOLVQADYDNBA-ZBFHGGJFSA-N
MW375.42 g/mol
LogP3.62
Rot. Bonds3

About [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone

[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone (PubChem CID 154801319) has the molecular formula C20H23F2N3O2 and a molecular weight of 375.42 g/mol. Its IUPAC name is [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone
PubChem CID154801319
Molecular FormulaC20H23F2N3O2
Molecular Weight375.42 g/mol
Exact Mass375.18
IUPAC Name[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone
SMILESCc1ccccc1-n1ncc(C(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)c1C(F)F
InChIInChI=1S/C20H23F2N3O2/c1-12-6-4-5-7-15(12)25-17(18(21)22)13(8-23-25)19(26)24-11-20(2,3)14-9-27-10-16(14)24/h4-8,14,16,18H,9-11H2,1-3H3/t14-,16+/m1/s1
InChIKeyHXMOLVQADYDNBA-ZBFHGGJFSA-N
XLogP3.62
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone (CID 154801319) is [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone is Cc1ccccc1-n1ncc(C(=O)N2CC(C)(C)[C@@H]3COC[C@@H]32)c1C(F)F.
What is the InChIKey of [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone?
The InChIKey is HXMOLVQADYDNBA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H23F2N3O2/c1-12-6-4-5-7-15(12)25-17(18(21)22)13(8-23-25)19(26)24-11-20(2,3)14-9-27-10-16(14)24/h4-8,14,16,18H,9-11H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone?
[(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone has a molecular weight of 375.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]-[5-(difluoromethyl)-1-(2-methylphenyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 154801319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).