ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C24H17N3O4 — CID 5337244

IUPACethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C24H17N3O4/c1-2-30-23(28)17(14-25)12-18-15-27(19-9-4-3-5-10-19)26-22(18)20-13-16-8-6-7-11-21(16)31-24(20)29/h3-13,15H,2H2,1H3/b17-12-
InChIKeyXKFCEHZBTLDHPI-ATVHPVEESA-N
MW411.42 g/mol
LogP4.12
Rot. Bonds5

About ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 5337244) has the molecular formula C24H17N3O4 and a molecular weight of 411.42 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID5337244
Molecular FormulaC24H17N3O4
Molecular Weight411.42 g/mol
Exact Mass411.12
IUPAC Nameethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C24H17N3O4/c1-2-30-23(28)17(14-25)12-18-15-27(19-9-4-3-5-10-19)26-22(18)20-13-16-8-6-7-11-21(16)31-24(20)29/h3-13,15H,2H2,1H3/b17-12-
InChIKeyXKFCEHZBTLDHPI-ATVHPVEESA-N
XLogP4.12
TPSA98.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4669688
ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 23428351
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 5125291
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 4671919
ethyl 2-cyano-3-[1-phenyl-3-(3-phenylmethoxyphenyl)pyrazol-4-yl]prop-2-enoate
CID 4699800
ethyl 2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4700833
ethyl (Z)-2-cyano-3-[3-[3-(diethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6193239
ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
3-[4-[(E)-3-(1-ethylpyrazol-4-yl)-3-oxoprop-1-enyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 56520937
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 3313137

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 5337244) is ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is XKFCEHZBTLDHPI-ATVHPVEESA-N. The full InChI is InChI=1S/C24H17N3O4/c1-2-30-23(28)17(14-25)12-18-15-27(19-9-4-3-5-10-19)26-22(18)20-13-16-8-6-7-11-21(16)31-24(20)29/h3-13,15H,2H2,1H3/b17-12-.
What are the key properties of ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 411.42 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 5337244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).