ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate

C17H27N2O2+ — CID 143116705

IUPACethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate
SMILESCCOC(=O)c1[nH][n+](CC2CCCCC2)c2c1CCCC2
InChIInChI=1S/C17H26N2O2/c1-2-21-17(20)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13/h13H,2-12H2,1H3/p+1
InChIKeyJSSZQPRPHOITGO-UHFFFAOYSA-O
MW291.41 g/mol
LogP2.94
Rot. Bonds4

About ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate

ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate (PubChem CID 143116705) has the molecular formula C17H27N2O2+ and a molecular weight of 291.41 g/mol. Its IUPAC name is ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate
PubChem CID143116705
Molecular FormulaC17H27N2O2+
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Nameethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate
SMILESCCOC(=O)c1[nH][n+](CC2CCCCC2)c2c1CCCC2
InChIInChI=1S/C17H26N2O2/c1-2-21-17(20)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13/h13H,2-12H2,1H3/p+1
InChIKeyJSSZQPRPHOITGO-UHFFFAOYSA-O
XLogP2.94
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate?
The IUPAC name of ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate (CID 143116705) is ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate is CCOC(=O)c1[nH][n+](CC2CCCCC2)c2c1CCCC2.
What is the InChIKey of ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate?
The InChIKey is JSSZQPRPHOITGO-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-2-21-17(20)16-14-10-6-7-11-15(14)19(18-16)12-13-8-4-3-5-9-13/h13H,2-12H2,1H3/p+1.
What are the key properties of ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate?
ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate has a molecular weight of 291.41 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclohexylmethyl)-4,5,6,7-tetrahydro-2H-indazol-1-ium-3-carboxylate is sourced from PubChem (CID 143116705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).