ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol

C32H38N4O3 — CID 159074400

IUPACethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol
SMILESCCOC(=O)CC1CCCc2c1cnn2-c1ccccc1.OCCC1CCCc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H20N2O2.C15H18N2O/c1-2-21-17(20)11-13-7-6-10-16-15(13)12-18-19(16)14-8-4-3-5-9-14;18-10-9-12-5-4-8-15-14(12)11-16-17(15)13-6-2-1-3-7-13/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3;1-3,6-7,11-12,18H,4-5,8-10H2
InChIKeyKABLHLHBORCIGP-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.92
Rot. Bonds7

About ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol

ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol (PubChem CID 159074400) has the molecular formula C32H38N4O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol.

Molecular Properties

Compound Nameethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol
PubChem CID159074400
Molecular FormulaC32H38N4O3
Molecular Weight526.68 g/mol
Exact Mass526.29
IUPAC Nameethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol
SMILESCCOC(=O)CC1CCCc2c1cnn2-c1ccccc1.OCCC1CCCc2c1cnn2-c1ccccc1
InChIInChI=1S/C17H20N2O2.C15H18N2O/c1-2-21-17(20)11-13-7-6-10-16-15(13)12-18-19(16)14-8-4-3-5-9-14;18-10-9-12-5-4-8-15-14(12)11-16-17(15)13-6-2-1-3-7-13/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3;1-3,6-7,11-12,18H,4-5,8-10H2
InChIKeyKABLHLHBORCIGP-UHFFFAOYSA-N
XLogP5.92
TPSA82.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol with MolForge

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

Launch Full Analysis

Related Compounds

oxalic acid;1-phenyl-4-(2-piperidin-1-ylethyl)-4,5,6,7-tetrahydroindazole
CID 11682746
2-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]acetic acid
CID 82591626
4-[2-(4-methylpiperidin-1-yl)ethyl]-1-phenyl-4,5,6,7-tetrahydroindazole
CID 11524449
1-phenyl-4,5,6,7-tetrahydroindazol-4-amine;hydrochloride
CID 129104721
2-(1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-yl)acetic acid
CID 82591527
1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-4-amine
CID 107384308
4-[2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethyl]-2,3-dihydro-1,4-oxazin-5-ol
CID 67812640
1-ethyl-N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)pyrrole-2-carboxamide
CID 167825607
N-benzyl-N-methyl-2-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-yl)ethanamine
CID 11695647
1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-4-amine
CID 83861524
N-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)cyclopropanecarboxamide
CID 166631798
ethyl 2-(5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 86641632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol?
The IUPAC name of ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol (CID 159074400) is ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol.
What is the SMILES notation for ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol?
The canonical SMILES for ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol is CCOC(=O)CC1CCCc2c1cnn2-c1ccccc1.OCCC1CCCc2c1cnn2-c1ccccc1.
What is the InChIKey of ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol?
The InChIKey is KABLHLHBORCIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C15H18N2O/c1-2-21-17(20)11-13-7-6-10-16-15(13)12-18-19(16)14-8-4-3-5-9-14;18-10-9-12-5-4-8-15-14(12)11-16-17(15)13-6-2-1-3-7-13/h3-5,8-9,12-13H,2,6-7,10-11H2,1H3;1-3,6-7,11-12,18H,4-5,8-10H2.
What are the key properties of ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol?
ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol has a molecular weight of 526.68 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)acetate;2-(1-phenyl-4,5,6,7-tetrahydroindazol-4-yl)ethanol is sourced from PubChem (CID 159074400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).