[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C26H26ClN3O3 — CID 4070116

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC1CCCCC1
InChIInChI=1S/C26H26ClN3O3/c27-21-14-11-19(12-15-21)26-20(17-30(29-26)23-9-5-2-6-10-23)13-16-25(32)33-18-24(31)28-22-7-3-1-4-8-22/h2,5-6,9-17,22H,1,3-4,7-8,18H2,(H,28,31)
InChIKeyHEODQKSXALJEMT-UHFFFAOYSA-N
MW463.97 g/mol
LogP5.20
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 4070116) has the molecular formula C26H26ClN3O3 and a molecular weight of 463.97 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID4070116
Molecular FormulaC26H26ClN3O3
Molecular Weight463.97 g/mol
Exact Mass463.17
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC1CCCCC1
InChIInChI=1S/C26H26ClN3O3/c27-21-14-11-19(12-15-21)26-20(17-30(29-26)23-9-5-2-6-10-23)13-16-25(32)33-18-24(31)28-22-7-3-1-4-8-22/h2,5-6,9-17,22H,1,3-4,7-8,18H2,(H,28,31)
InChIKeyHEODQKSXALJEMT-UHFFFAOYSA-N
XLogP5.20
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.20
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-(cyclohexylmethylamino)-2-oxoethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3371751
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2435570
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-cycloheptylprop-2-enamide
CID 17384819
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-1-piperidin-1-ylprop-2-en-1-one
CID 2299076
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41474326
[2-(cyclopropylamino)-2-oxoethyl] 1,3-diphenylpyrazole-4-carboxylate
CID 2580715
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2120722
2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
2-[4-(4-chlorophenyl)-5-phenyltriazol-2-yl]-N-cyclohexylacetamide
CID 69293752

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 4070116) is [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is HEODQKSXALJEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c27-21-14-11-19(12-15-21)26-20(17-30(29-26)23-9-5-2-6-10-23)13-16-25(32)33-18-24(31)28-22-7-3-1-4-8-22/h2,5-6,9-17,22H,1,3-4,7-8,18H2,(H,28,31).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 463.97 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4070116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).