2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one

C14H19F2N3O — CID 170741104

IUPAC2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one
SMILESCN(C)C=C1CCC(C)(c2ccn(C(C)(F)F)n2)C1=O
InChIInChI=1S/C14H19F2N3O/c1-13(7-5-10(12(13)20)9-18(3)4)11-6-8-19(17-11)14(2,15)16/h6,8-9H,5,7H2,1-4H3
InChIKeyRRKAUFRPYHMELZ-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.52
Rot. Bonds3

About 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one

2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one (PubChem CID 170741104) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one.

Molecular Properties

Compound Name2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one
PubChem CID170741104
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one
SMILESCN(C)C=C1CCC(C)(c2ccn(C(C)(F)F)n2)C1=O
InChIInChI=1S/C14H19F2N3O/c1-13(7-5-10(12(13)20)9-18(3)4)11-6-8-19(17-11)14(2,15)16/h6,8-9H,5,7H2,1-4H3
InChIKeyRRKAUFRPYHMELZ-UHFFFAOYSA-N
XLogP2.52
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one?
The IUPAC name of 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one (CID 170741104) is 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one.
What is the SMILES notation for 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one?
The canonical SMILES for 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one is CN(C)C=C1CCC(C)(c2ccn(C(C)(F)F)n2)C1=O.
What is the InChIKey of 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one?
The InChIKey is RRKAUFRPYHMELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c1-13(7-5-10(12(13)20)9-18(3)4)11-6-8-19(17-11)14(2,15)16/h6,8-9H,5,7H2,1-4H3.
What are the key properties of 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one?
2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one has a molecular weight of 283.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,1-difluoroethyl)pyrazol-3-yl]-5-(dimethylaminomethylidene)-2-methylcyclopentan-1-one is sourced from PubChem (CID 170741104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).