ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

C25H20N4O4 — CID 60527561

IUPACethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=C(/C#N)C(=O)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C25H20N4O4/c1-3-33-25(31)23-17(15-29(28-23)18-7-5-4-6-8-18)11-16(13-26)24(30)21-14-27-22-10-9-19(32-2)12-20(21)22/h4-12,14-15,27H,3H2,1-2H3/b16-11-
InChIKeyQVIHAWZGIMEUNT-WJDWOHSUSA-N
MW440.46 g/mol
LogP4.33
Rot. Bonds7

About ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate

ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 60527561) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
PubChem CID60527561
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Nameethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1/C=C(/C#N)C(=O)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C25H20N4O4/c1-3-33-25(31)23-17(15-29(28-23)18-7-5-4-6-8-18)11-16(13-26)24(30)21-14-27-22-10-9-19(32-2)12-20(21)22/h4-12,14-15,27H,3H2,1-2H3/b16-11-
InChIKeyQVIHAWZGIMEUNT-WJDWOHSUSA-N
XLogP4.33
TPSA110.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[(E)-2-cyano-3-(cyclopropylamino)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
CID 94130507
(E)-2-(1H-indole-3-carbonyl)-3-[1-[(4-methoxyphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 118715283
(Z)-2-(5-methoxy-1H-indole-3-carbonyl)-3-(3-methoxy-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 47046251
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116
(Z)-2-cyano-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enethioamide
CID 2393024
(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766365
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
ethyl 2-[[2-cyano-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 4213762
3-[4-[2-cyano-3-(1H-indol-3-yl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 91944227
2-amino-4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 5178043
diethyl 2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]propanedioate
CID 2360920
2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide
CID 44719462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate (CID 60527561) is ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1/C=C(/C#N)C(=O)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is QVIHAWZGIMEUNT-WJDWOHSUSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-3-33-25(31)23-17(15-29(28-23)18-7-5-4-6-8-18)11-16(13-26)24(30)21-14-27-22-10-9-19(32-2)12-20(21)22/h4-12,14-15,27H,3H2,1-2H3/b16-11-.
What are the key properties of ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(Z)-2-cyano-3-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 60527561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).