methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate

C18H20ClN3O3 — CID 75393107

IUPACmethyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(=O)NCc2cccc(Cl)c2)c2c1CCCC2
InChIInChI=1S/C18H20ClN3O3/c1-25-18(24)17-14-7-2-3-8-15(14)22(21-17)11-16(23)20-10-12-5-4-6-13(19)9-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,20,23)
InChIKeyMPTJCZMOOPUUNF-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.52
Rot. Bonds5

About methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate

methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate (PubChem CID 75393107) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
PubChem CID75393107
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Namemethyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(=O)NCc2cccc(Cl)c2)c2c1CCCC2
InChIInChI=1S/C18H20ClN3O3/c1-25-18(24)17-14-7-2-3-8-15(14)22(21-17)11-16(23)20-10-12-5-4-6-13(19)9-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,20,23)
InChIKeyMPTJCZMOOPUUNF-UHFFFAOYSA-N
XLogP2.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-4,5,6,7-tetrahydroindazole-3-carboxylate
CID 58267515
N-[(3-chlorophenyl)methyl]-2-methoxyacetamide
CID 60636717
N-[(3-chlorophenyl)methyl]-2-(5-ethyltetrazol-1-yl)acetamide
CID 47068654
N-[(3-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)acetamide
CID 8900692
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
methyl 4-[[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162309
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165
N-[(3-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 710725
N-(5-chloro-2-methoxyphenyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
CID 1129711
methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-5-(furan-2-yl)pyrrole-2-carboxylate
CID 22522120
ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] benzoate
CID 7514858

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The IUPAC name of methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate (CID 75393107) is methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The canonical SMILES for methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate is COC(=O)c1nn(CC(=O)NCc2cccc(Cl)c2)c2c1CCCC2.
What is the InChIKey of methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
The InChIKey is MPTJCZMOOPUUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-25-18(24)17-14-7-2-3-8-15(14)22(21-17)11-16(23)20-10-12-5-4-6-13(19)9-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,20,23).
What are the key properties of methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate?
methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate has a molecular weight of 361.83 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-4,5,6,7-tetrahydroindazole-3-carboxylate is sourced from PubChem (CID 75393107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).