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

C20H26N3O3+ — CID 155615600

IUPACmethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C20H25N3O3/c1-15-8-6-11-17(20(25)26-2)19(15)21-18(24)14-22-12-7-13-23(22)16-9-4-3-5-10-16/h6-8,11-13,16H,3-5,9-10,14H2,1-2H3/p+1
InChIKeyMHTHCDMYINRCFO-UHFFFAOYSA-O
MW356.45 g/mol
LogP3.01
Rot. Bonds5

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

methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate (PubChem CID 155615600) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
PubChem CID155615600
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Namemethyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1
InChIInChI=1S/C20H25N3O3/c1-15-8-6-11-17(20(25)26-2)19(15)21-18(24)14-22-12-7-13-23(22)16-9-4-3-5-10-16/h6-8,11-13,16H,3-5,9-10,14H2,1-2H3/p+1
InChIKeyMHTHCDMYINRCFO-UHFFFAOYSA-O
XLogP3.01
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The IUPAC name of methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate (CID 155615600) is methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate is COC(=O)c1cccc(C)c1NC(=O)C[n+]1cccn1C1CCCCC1.
What is the InChIKey of methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
The InChIKey is MHTHCDMYINRCFO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3/c1-15-8-6-11-17(20(25)26-2)19(15)21-18(24)14-22-12-7-13-23(22)16-9-4-3-5-10-16/h6-8,11-13,16H,3-5,9-10,14H2,1-2H3/p+1.
What are the key properties of methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate?
methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate has a molecular weight of 356.45 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1-cyclohexylpyrazol-2-ium-2-yl)acetyl]amino]-3-methylbenzoate is sourced from PubChem (CID 155615600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).