[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C27H22N4O3 — CID 4857341

IUPAC[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1C=C(C#N)C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H22N4O3/c1-18-25(19(2)31(30-18)24-10-4-3-5-11-24)15-22(16-28)27(33)34-17-26(32)29-23-13-12-20-8-6-7-9-21(20)14-23/h3-15H,17H2,1-2H3,(H,29,32)
InChIKeyMAFVAMCUBPWDFO-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.73
Rot. Bonds6

About [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 4857341) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID4857341
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1C=C(C#N)C(=O)OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C27H22N4O3/c1-18-25(19(2)31(30-18)24-10-4-3-5-11-24)15-22(16-28)27(33)34-17-26(32)29-23-13-12-20-8-6-7-9-21(20)14-23/h3-15H,17H2,1-2H3,(H,29,32)
InChIKeyMAFVAMCUBPWDFO-UHFFFAOYSA-N
XLogP4.73
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913311
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] (E)-2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2490153
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
methyl (Z)-2-cyano-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 60601149
ethyl 2-cyano-3-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)prop-2-enoate
CID 3585965
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
[2-(3-cyanoanilino)-2-oxoethyl] 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 8628793
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
CID 1105528
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
(2-anilino-2-oxoethyl) (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 7712795

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 4857341) is [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1C=C(C#N)C(=O)OCC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is MAFVAMCUBPWDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-18-25(19(2)31(30-18)24-10-4-3-5-11-24)15-22(16-28)27(33)34-17-26(32)29-23-13-12-20-8-6-7-9-21(20)14-23/h3-15H,17H2,1-2H3,(H,29,32).
What are the key properties of [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 450.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-2-ylamino)-2-oxoethyl] 2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 4857341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).