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

C27H19ClN4O3 — CID 2435570

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESN#Cc1cccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H19ClN4O3/c28-22-12-9-20(10-13-22)27-21(17-32(31-27)24-7-2-1-3-8-24)11-14-26(34)35-18-25(33)30-23-6-4-5-19(15-23)16-29/h1-15,17H,18H2,(H,30,33)/b14-11+
InChIKeyCKDSUFOSQHMBJS-SDNWHVSQSA-N
MW482.93 g/mol
LogP5.26
Rot. Bonds7

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

[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 2435570) has the molecular formula C27H19ClN4O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID2435570
Molecular FormulaC27H19ClN4O3
Molecular Weight482.93 g/mol
Exact Mass482.11
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESN#Cc1cccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1
InChIInChI=1S/C27H19ClN4O3/c28-22-12-9-20(10-13-22)27-21(17-32(31-27)24-7-2-1-3-8-24)11-14-26(34)35-18-25(33)30-23-6-4-5-19(15-23)16-29/h1-15,17H,18H2,(H,30,33)/b14-11+
InChIKeyCKDSUFOSQHMBJS-SDNWHVSQSA-N
XLogP5.26
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.93
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclohexylamino)-2-oxoethyl] 3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4070116
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] 3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 3511805
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4304766
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596666
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2486559
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] (E)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16596665
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41474326
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(4-chlorophenyl)-1-phenylpyrazole-4-carboxylate
CID 46829106
[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-(3-cyanoanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953297

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 2435570) is [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is N#Cc1cccc(NC(=O)COC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is CKDSUFOSQHMBJS-SDNWHVSQSA-N. The full InChI is InChI=1S/C27H19ClN4O3/c28-22-12-9-20(10-13-22)27-21(17-32(31-27)24-7-2-1-3-8-24)11-14-26(34)35-18-25(33)30-23-6-4-5-19(15-23)16-29/h1-15,17H,18H2,(H,30,33)/b14-11+.
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 482.93 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2435570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).