ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate

C21H25N4O3+ — CID 155615560

IUPACethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C21H24N4O3/c1-2-28-21(27)18-11-6-8-16(14-22)20(18)23-19(26)15-24-12-7-13-25(24)17-9-4-3-5-10-17/h6-8,11-13,17H,2-5,9-10,15H2,1H3/p+1
InChIKeyMJSIEAOYDHOWQK-UHFFFAOYSA-O
MW381.46 g/mol
LogP2.97
Rot. Bonds6

About ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate

ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate (PubChem CID 155615560) has the molecular formula C21H25N4O3+ and a molecular weight of 381.46 g/mol. Its IUPAC name is ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
PubChem CID155615560
Molecular FormulaC21H25N4O3+
Molecular Weight381.46 g/mol
Exact Mass381.19
IUPAC Nameethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C21H24N4O3/c1-2-28-21(27)18-11-6-8-16(14-22)20(18)23-19(26)15-24-12-7-13-25(24)17-9-4-3-5-10-17/h6-8,11-13,17H,2-5,9-10,15H2,1H3/p+1
InChIKeyMJSIEAOYDHOWQK-UHFFFAOYSA-O
XLogP2.97
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 831891
CID 831891
CID 6466448
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CID 1223950
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CID 994072
CID 994072
CID 2167889
CID 2167889
CID 2206454
CID 2206454
CID 5307715
CID 5307715
CID 5308797
CID 5308797
CID 168292856
CID 168292856
CID 5048348
CID 5048348
CID 971834
CID 971834
CID 2954494
CID 2954494

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate (CID 155615560) is ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate is CCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The InChIKey is MJSIEAOYDHOWQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N4O3/c1-2-28-21(27)18-11-6-8-16(14-22)20(18)23-19(26)15-24-12-7-13-25(24)17-9-4-3-5-10-17/h6-8,11-13,17H,2-5,9-10,15H2,1H3/p+1.
What are the key properties of ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate has a molecular weight of 381.46 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 155615560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).