[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C21H16FN3O2 — CID 8820366

IUPAC[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESC[C@H](C#N)OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O2/c1-15(13-23)27-20(26)12-9-17-14-25(19-5-3-2-4-6-19)24-21(17)16-7-10-18(22)11-8-16/h2-12,14-15H,1H3/b12-9+/t15-/m1/s1
InChIKeyWUJQNVKENMNSDL-SAAWKEMMSA-N
MW361.38 g/mol
LogP4.15
Rot. Bonds5

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

[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 8820366) has the molecular formula C21H16FN3O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID8820366
Molecular FormulaC21H16FN3O2
Molecular Weight361.38 g/mol
Exact Mass361.12
IUPAC Name[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESC[C@H](C#N)OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O2/c1-15(13-23)27-20(26)12-9-17-14-25(19-5-3-2-4-6-19)24-21(17)16-7-10-18(22)11-8-16/h2-12,14-15H,1H3/b12-9+/t15-/m1/s1
InChIKeyWUJQNVKENMNSDL-SAAWKEMMSA-N
XLogP4.15
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-cyanoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841935
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
[4-(4-cyanophenyl)phenyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5036511
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7841933
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
[1-(dimethylamino)-1-oxopropan-2-yl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 55389924
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 60590626
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 8820366) is [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is C[C@H](C#N)OC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WUJQNVKENMNSDL-SAAWKEMMSA-N. The full InChI is InChI=1S/C21H16FN3O2/c1-15(13-23)27-20(26)12-9-17-14-25(19-5-3-2-4-6-19)24-21(17)16-7-10-18(22)11-8-16/h2-12,14-15H,1H3/b12-9+/t15-/m1/s1.
What are the key properties of [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 361.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyanoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 8820366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).