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

C19H16ClFN2O2 — CID 46663370

IUPAC(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccc(F)cc3)c2Cl)o1
InChIInChI=1S/C19H16ClFN2O2/c1-12-3-10-18(25-12)17(24)9-8-16-13(2)22-23(19(16)20)11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3/b9-8+
InChIKeyLLBBFBFFTIWZPU-CMDGGOBGSA-N
MW358.80 g/mol
LogP4.83
Rot. Bonds5

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

(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 46663370) has the molecular formula C19H16ClFN2O2 and a molecular weight of 358.80 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID46663370
Molecular FormulaC19H16ClFN2O2
Molecular Weight358.80 g/mol
Exact Mass358.09
IUPAC Name(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccc(F)cc3)c2Cl)o1
InChIInChI=1S/C19H16ClFN2O2/c1-12-3-10-18(25-12)17(24)9-8-16-13(2)22-23(19(16)20)11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3/b9-8+
InChIKeyLLBBFBFFTIWZPU-CMDGGOBGSA-N
XLogP4.83
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 54.83
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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Related Compounds

(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 46800527
(4-fluorophenyl)methyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913948
[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 7898288
3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(1-ethylpyrazol-4-yl)prop-2-en-1-one
CID 76871043
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 48550797
5-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 8833290
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
2-oxopropyl (E)-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499303
benzyl (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 7913939
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
[2-(2,5-difluorophenyl)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29396663
(E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 9087844

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one (CID 46663370) is (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/c2c(C)nn(Cc3ccc(F)cc3)c2Cl)o1.
What is the InChIKey of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is LLBBFBFFTIWZPU-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H16ClFN2O2/c1-12-3-10-18(25-12)17(24)9-8-16-13(2)22-23(19(16)20)11-14-4-6-15(21)7-5-14/h3-10H,11H2,1-2H3/b9-8+.
What are the key properties of (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 358.80 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 46663370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).