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

C20H23N4O3+ — CID 155615543

IUPACmethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C20H22N4O3/c1-27-20(26)17-10-5-7-15(13-21)19(17)22-18(25)14-23-11-6-12-24(23)16-8-3-2-4-9-16/h5-7,10-12,16H,2-4,8-9,14H2,1H3/p+1
InChIKeyQFMSPWBDOGGXOU-UHFFFAOYSA-O
MW367.43 g/mol
LogP2.58
Rot. Bonds5

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

methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate (PubChem CID 155615543) has the molecular formula C20H23N4O3+ and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
PubChem CID155615543
Molecular FormulaC20H23N4O3+
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Namemethyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C20H22N4O3/c1-27-20(26)17-10-5-7-15(13-21)19(17)22-18(25)14-23-11-6-12-24(23)16-8-3-2-4-9-16/h5-7,10-12,16H,2-4,8-9,14H2,1H3/p+1
InChIKeyQFMSPWBDOGGXOU-UHFFFAOYSA-O
XLogP2.58
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate (CID 155615543) is methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate is COC(=O)c1cccc(C#N)c1NC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
The InChIKey is QFMSPWBDOGGXOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22N4O3/c1-27-20(26)17-10-5-7-15(13-21)19(17)22-18(25)14-23-11-6-12-24(23)16-8-3-2-4-9-16/h5-7,10-12,16H,2-4,8-9,14H2,1H3/p+1.
What are the key properties of methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate?
methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate has a molecular weight of 367.43 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]benzoate is sourced from PubChem (CID 155615543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).