methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C19H25N3O3 — CID 134715916

IUPACmethyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)nn1C
InChIInChI=1S/C19H25N3O3/c1-10-7-13(22(5)21-10)17-15(18(24)25-6)11(2)20-12-8-19(3,4)9-14(23)16(12)17/h7,15,17H,8-9H2,1-6H3/t15?,17-/m0/s1
InChIKeyDMBTVVNGPFYIQR-LWKPJOBUSA-N
MW343.43 g/mol
LogP2.72
Rot. Bonds2

About methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 134715916) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID134715916
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Namemethyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)nn1C
InChIInChI=1S/C19H25N3O3/c1-10-7-13(22(5)21-10)17-15(18(24)25-6)11(2)20-12-8-19(3,4)9-14(23)16(12)17/h7,15,17H,8-9H2,1-6H3/t15?,17-/m0/s1
InChIKeyDMBTVVNGPFYIQR-LWKPJOBUSA-N
XLogP2.72
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-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

methyl (R)-2,7,7-trimethyl-4-(1-methyl-3-methyl-5-pyrazolyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 29092092
methyl 4-(1-ethyl-5-methylpyrazol-4-yl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 145923173
Methyl 4-(1-ethyl-1H-pyrazol-5-YL)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CID 19615903
methyl 4-(1,3-dimethyl-1H-pyrazol-5-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CID 19616074
[5-(2,5-Dimethylpyrazol-3-yl)-3-oxocyclohexen-1-yl] propanoate
CID 14536274
7-[(3,5-Dimethylpyrazol-1-yl)methyl]-3-ethyl-6-methyl-1-(2-methylpropyl)-4-oxo-2,5-dihydroquinoline-3,6-dicarboxylic acid
CID 135351726
Methyl 5-(1-methyl-5-propan-2-ylpyrazol-3-yl)pentanoate
CID 154683253
Methyl 4-(1-methyl-5-propan-2-ylpyrazol-3-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 155060369
Methyl 4-(1-methyl-3-propan-2-ylpyrazol-5-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 155060398
5-[2-[5-[2-(3,4-dihydro-2H-pyran-6-yl)propyl]-1-methylpyrazol-3-yl]propyl]-2-propan-2-ylcyclopent-2-en-1-one
CID 155242886
Methyl 3-(1,5-dimethylpyrazol-3-yl)-2,2-dimethylpropanoate
CID 178046551
3-[5-(2,5-Dimethylpyrazol-3-yl)cyclohexen-1-yl]propanoate
CID 19851187

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 134715916) is methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(C)nn1C.
What is the InChIKey of methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is DMBTVVNGPFYIQR-LWKPJOBUSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-10-7-13(22(5)21-10)17-15(18(24)25-6)11(2)20-12-8-19(3,4)9-14(23)16(12)17/h7,15,17H,8-9H2,1-6H3/t15?,17-/m0/s1.
What are the key properties of methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 343.43 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(2,5-dimethylpyrazol-3-yl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 134715916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).