[3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone

C18H21F2N3O — CID 119067641

IUPAC[3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1CC(c2ccccc2)C(C)(C)C1
InChIInChI=1S/C18H21F2N3O/c1-18(2)11-23(10-13(18)12-7-5-4-6-8-12)17(24)15-9-14(16(19)20)21-22(15)3/h4-9,13,16H,10-11H2,1-3H3
InChIKeyWJBXEMYOMUPJFN-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.62
Rot. Bonds3

About [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone

[3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone (PubChem CID 119067641) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone
PubChem CID119067641
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1CC(c2ccccc2)C(C)(C)C1
InChIInChI=1S/C18H21F2N3O/c1-18(2)11-23(10-13(18)12-7-5-4-6-8-12)17(24)15-9-14(16(19)20)21-22(15)3/h4-9,13,16H,10-11H2,1-3H3
InChIKeyWJBXEMYOMUPJFN-UHFFFAOYSA-N
XLogP3.62
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone (CID 119067641) is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone is Cn1nc(C(F)F)cc1C(=O)N1CC(c2ccccc2)C(C)(C)C1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone?
The InChIKey is WJBXEMYOMUPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-18(2)11-23(10-13(18)12-7-5-4-6-8-12)17(24)15-9-14(16(19)20)21-22(15)3/h4-9,13,16H,10-11H2,1-3H3.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone?
[3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone has a molecular weight of 333.38 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 119067641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).