[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C27H28FN3O3 — CID 3371751

IUPAC[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1CCCCC1
InChIInChI=1S/C27H28FN3O3/c28-23-14-11-21(12-15-23)27-22(18-31(30-27)24-9-5-2-6-10-24)13-16-26(33)34-19-25(32)29-17-20-7-3-1-4-8-20/h2,5-6,9-16,18,20H,1,3-4,7-8,17,19H2,(H,29,32)
InChIKeyZZZRAGIFXPMJNE-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.93
Rot. Bonds8

About [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 3371751) has the molecular formula C27H28FN3O3 and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID3371751
Molecular FormulaC27H28FN3O3
Molecular Weight461.54 g/mol
Exact Mass461.21
IUPAC Name[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1CCCCC1
InChIInChI=1S/C27H28FN3O3/c28-23-14-11-21(12-15-23)27-22(18-31(30-27)24-9-5-2-6-10-24)13-16-26(33)34-19-25(32)29-17-20-7-3-1-4-8-20/h2,5-6,9-16,18,20H,1,3-4,7-8,17,19H2,(H,29,32)
InChIKeyZZZRAGIFXPMJNE-UHFFFAOYSA-N
XLogP4.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cycloheptylamino)-2-oxoethyl] 3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5085463
[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4070116
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4304766
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2375366
[2-(cyclohexylmethylamino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 2613278
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
(E)-1-(azetidin-1-yl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-en-1-one
CID 16609296
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2403586
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 3371751) is [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC1CCCCC1.
What is the InChIKey of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ZZZRAGIFXPMJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O3/c28-23-14-11-21(12-15-23)27-22(18-31(30-27)24-9-5-2-6-10-24)13-16-26(33)34-19-25(32)29-17-20-7-3-1-4-8-20/h2,5-6,9-16,18,20H,1,3-4,7-8,17,19H2,(H,29,32).
What are the key properties of [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 461.54 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3371751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).