phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate

C23H18FN3O3 — CID 2091034

IUPACphenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCC(=O)c2ccccc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H18FN3O3/c24-20-10-7-18(8-11-20)23-19(15-27(26-23)14-4-13-25)9-12-22(29)30-16-21(28)17-5-2-1-3-6-17/h1-3,5-12,15H,4,14,16H2/b12-9+
InChIKeyMZLKXSJKNUJUBT-FMIVXFBMSA-N
MW403.41 g/mol
LogP4.04
Rot. Bonds8

About phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate

phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate (PubChem CID 2091034) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namephenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
PubChem CID2091034
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Namephenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate
SMILESN#CCCn1cc(/C=C/C(=O)OCC(=O)c2ccccc2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H18FN3O3/c24-20-10-7-18(8-11-20)23-19(15-27(26-23)14-4-13-25)9-12-22(29)30-16-21(28)17-5-2-1-3-6-17/h1-3,5-12,15H,4,14,16H2/b12-9+
InChIKeyMZLKXSJKNUJUBT-FMIVXFBMSA-N
XLogP4.04
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-acetylphenyl)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enamide
CID 2091036
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979865
(E)-3-[1-(2-cyanoethyl)-3-(4-methylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2473221
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954
N-[(E)-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 6899098
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2375366
3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 3504376
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188
3-[4-[(E)-3-(4-chloro-3-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8854628
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614

Frequently Asked Questions

What is the IUPAC name of phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
The IUPAC name of phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate (CID 2091034) is phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
The canonical SMILES for phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate is N#CCCn1cc(/C=C/C(=O)OCC(=O)c2ccccc2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
The InChIKey is MZLKXSJKNUJUBT-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-20-10-7-18(8-11-20)23-19(15-27(26-23)14-4-13-25)9-12-22(29)30-16-21(28)17-5-2-1-3-6-17/h1-3,5-12,15H,4,14,16H2/b12-9+.
What are the key properties of phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate?
phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate has a molecular weight of 403.41 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2091034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).