(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one

C19H19ClFN3O — CID 56575870

IUPAC(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
SMILESC=C1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C19H19ClFN3O/c1-13-9-11-23(12-10-13)18(25)8-7-17-14(2)22-24(19(17)20)16-5-3-15(21)4-6-16/h3-8H,1,9-12H2,2H3/b8-7+
InChIKeyCDTMHZRJIIIHJD-BQYQJAHWSA-N
MW359.83 g/mol
LogP4.17
Rot. Bonds3

About (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one (PubChem CID 56575870) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
PubChem CID56575870
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC Name(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one
SMILESC=C1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1
InChIInChI=1S/C19H19ClFN3O/c1-13-9-11-23(12-10-13)18(25)8-7-17-14(2)22-24(19(17)20)16-5-3-15(21)4-6-16/h3-8H,1,9-12H2,2H3/b8-7+
InChIKeyCDTMHZRJIIIHJD-BQYQJAHWSA-N
XLogP4.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)prop-2-en-1-one
CID 55591045
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 2466832
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75902490
2-[4-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-N-phenylacetamide
CID 31349046
(E)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 26693311
propan-2-yl (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 43018413
1-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]-2-methylpropan-1-one
CID 55336781
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 4883036
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(5-chlorothiophen-2-yl)prop-2-en-1-one
CID 7946950
[(2R)-3-oxobutan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755668
methyl 1-[3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78779888
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 7755636

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one (CID 56575870) is (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one is C=C1CCN(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)CC1.
What is the InChIKey of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
The InChIKey is CDTMHZRJIIIHJD-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c1-13-9-11-23(12-10-13)18(25)8-7-17-14(2)22-24(19(17)20)16-5-3-15(21)4-6-16/h3-8H,1,9-12H2,2H3/b8-7+.
What are the key properties of (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one?
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one has a molecular weight of 359.83 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-(4-methylidenepiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 56575870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).