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

C21H28N3O3+ — CID 155615598

IUPACethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(26)18-12-7-9-16(2)20(18)22-19(25)15-23-13-8-14-24(23)17-10-5-4-6-11-17/h7-9,12-14,17H,3-6,10-11,15H2,1-2H3/p+1
InChIKeyJCIPBXSRCWSXTP-UHFFFAOYSA-O
MW370.47 g/mol
LogP3.40
Rot. Bonds6

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

ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate (PubChem CID 155615598) has the molecular formula C21H28N3O3+ and a molecular weight of 370.47 g/mol. Its IUPAC name is ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
PubChem CID155615598
Molecular FormulaC21H28N3O3+
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Nameethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C21H27N3O3/c1-3-27-21(26)18-12-7-9-16(2)20(18)22-19(25)15-23-13-8-14-24(23)17-10-5-4-6-11-17/h7-9,12-14,17H,3-6,10-11,15H2,1-2H3/p+1
InChIKeyJCIPBXSRCWSXTP-UHFFFAOYSA-O
XLogP3.40
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate (CID 155615598) is ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate is CCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The InChIKey is JCIPBXSRCWSXTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H27N3O3/c1-3-27-21(26)18-12-7-9-16(2)20(18)22-19(25)15-23-13-8-14-24(23)17-10-5-4-6-11-17/h7-9,12-14,17H,3-6,10-11,15H2,1-2H3/p+1.
What are the key properties of ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate has a molecular weight of 370.47 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 155615598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).