(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one

C17H14F5N3O — CID 122518084

IUPAC(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one
SMILESCc1cc(-c2ccn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14F5N3O/c1-11-6-12(8-13(7-11)17(20,21)22)14-2-4-25(23-14)5-3-15(26)24-9-16(18,19)10-24/h2-8H,9-10H2,1H3/b5-3-
InChIKeyNBMSDNPIQZQIDO-HYXAFXHYSA-N
MW371.31 g/mol
LogP3.83
Rot. Bonds3

About (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one

(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one (PubChem CID 122518084) has the molecular formula C17H14F5N3O and a molecular weight of 371.31 g/mol. Its IUPAC name is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one
PubChem CID122518084
Molecular FormulaC17H14F5N3O
Molecular Weight371.31 g/mol
Exact Mass371.11
IUPAC Name(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one
SMILESCc1cc(-c2ccn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H14F5N3O/c1-11-6-12(8-13(7-11)17(20,21)22)14-2-4-25(23-14)5-3-15(26)24-9-16(18,19)10-24/h2-8H,9-10H2,1H3/b5-3-
InChIKeyNBMSDNPIQZQIDO-HYXAFXHYSA-N
XLogP3.83
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-ene-1,1-diol;hydrochloride
CID 157127547
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]prop-2-en-1-one
CID 122518086
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[4-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]imidazol-1-yl]prop-2-en-1-one
CID 122632319
(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-pyrrolidin-1-ylprop-2-en-1-one
CID 122518087
1-[(Z)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 122518119
3,3-difluoroazetidine;(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-en-1-one;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]prop-2-enoic acid
CID 158701192
(Z)-3-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 175471750
1-[(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidine-3-carboxylic acid
CID 71494741
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-[3-fluoro-3-(2-methoxyacetyl)azetidin-1-yl]prop-2-en-1-one
CID 122504709
(Z)-1-[3-[(dimethylamino)methyl]-3-fluoroazetidin-1-yl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-one;1-(3-fluoroazetidin-3-yl)-N,N-dimethylmethanamine;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;hydrochloride
CID 169425290
[1-[3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoyl]-3-fluoroazetidin-3-yl]-methylcarbamic acid
CID 89402093
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-iodoprop-2-en-1-one;1-[(E)-3-(3,3-difluoroazetidin-1-yl)-3-oxoprop-1-enyl]-4-(3,5-dimethylphenyl)pyrrolidin-2-one;4-[3-methyl-5-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 159874422

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one?
The IUPAC name of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one (CID 122518084) is (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one is Cc1cc(-c2ccn(/C=C\C(=O)N3CC(F)(F)C3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one?
The InChIKey is NBMSDNPIQZQIDO-HYXAFXHYSA-N. The full InChI is InChI=1S/C17H14F5N3O/c1-11-6-12(8-13(7-11)17(20,21)22)14-2-4-25(23-14)5-3-15(26)24-9-16(18,19)10-24/h2-8H,9-10H2,1H3/b5-3-.
What are the key properties of (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one?
(Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one has a molecular weight of 371.31 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(3,3-difluoroazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122518084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).