ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate

C13H18N2O3 — CID 141253426

IUPACethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1C(C)C(C)CC2=O
InChIInChI=1S/C13H18N2O3/c1-5-18-13(17)11-10-8(3)7(2)6-9(16)12(10)15(4)14-11/h7-8H,5-6H2,1-4H3
InChIKeyNYCUDNPRVZNIBM-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.92
Rot. Bonds2

About ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate

ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate (PubChem CID 141253426) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
PubChem CID141253426
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c2c1C(C)C(C)CC2=O
InChIInChI=1S/C13H18N2O3/c1-5-18-13(17)11-10-8(3)7(2)6-9(16)12(10)15(4)14-11/h7-8H,5-6H2,1-4H3
InChIKeyNYCUDNPRVZNIBM-UHFFFAOYSA-N
XLogP1.92
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate 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

ethyl 5-hydroxy-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 83854577
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 6-amino-1-methyl-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 83854760
ethyl 4-hydroxy-1-methyl-6-oxopyridazine-3-carboxylate
CID 89128623
ethyl (4S,5R)-1-ethyl-6,6-difluoro-4,5-dimethyl-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 121291967
2-[(2R,3S,4S)-9-ethoxycarbonyl-5,5-difluoro-3-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetic acid
CID 167307410
ethyl (2S,4R)-7-(2-methoxy-2-oxoethyl)-5-oxo-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-diene-9-carboxylate
CID 121290015
ethyl 5-amino-4-(azetidin-3-yl)-1-propylpyrazole-3-carboxylate
CID 165476890
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761
ethyl 4-bromo-5-ethoxy-1-methylpyrazole-3-carboxylate
CID 164538576
2-(3-ethoxycarbonyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)acetic acid
CID 82590583
ethyl 3-propan-2-yl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxylate
CID 90162051

Frequently Asked Questions

What is the IUPAC name of ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
The IUPAC name of ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate (CID 141253426) is ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
The canonical SMILES for ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate is CCOC(=O)c1nn(C)c2c1C(C)C(C)CC2=O.
What is the InChIKey of ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
The InChIKey is NYCUDNPRVZNIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-5-18-13(17)11-10-8(3)7(2)6-9(16)12(10)15(4)14-11/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate?
ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,4,5-trimethyl-7-oxo-5,6-dihydro-4H-indazole-3-carboxylate is sourced from PubChem (CID 141253426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).