tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate

C21H27Cl2N3O3 — CID 23531035

IUPACtert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CCC1c1cc(-c2cccc(Cl)c2Cl)nn1C
InChIInChI=1S/C21H27Cl2N3O3/c1-21(2,3)29-20(27)26-10-9-14(18(12-26)28-5)17-11-16(24-25(17)4)13-7-6-8-15(22)19(13)23/h6-8,11,14,18H,9-10,12H2,1-5H3
InChIKeyGSAASSKVAZFGGQ-UHFFFAOYSA-N
MW440.37 g/mol
LogP5.13
Rot. Bonds3

About tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate

tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate (PubChem CID 23531035) has the molecular formula C21H27Cl2N3O3 and a molecular weight of 440.37 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate
PubChem CID23531035
Molecular FormulaC21H27Cl2N3O3
Molecular Weight440.37 g/mol
Exact Mass439.14
IUPAC Nametert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CCC1c1cc(-c2cccc(Cl)c2Cl)nn1C
InChIInChI=1S/C21H27Cl2N3O3/c1-21(2,3)29-20(27)26-10-9-14(18(12-26)28-5)17-11-16(24-25(17)4)13-7-6-8-15(22)19(13)23/h6-8,11,14,18H,9-10,12H2,1-5H3
InChIKeyGSAASSKVAZFGGQ-UHFFFAOYSA-N
XLogP5.13
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-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

tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
tert-butyl (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[5-(2,3-dichlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carboxylate
CID 23531025
tert-butyl (3S,4S)-4-(3,4-dichlorophenyl)-3-methylpiperidine-1-carboxylate;ethane;methanol
CID 143798951
tert-butyl 3-(4-chloro-1-methylpyrazole-5-carbonyl)pyrrolidine-1-carboxylate
CID 107092100
tert-butyl (3R,4S)-4-(2,6-dimethylphenyl)-3-hydroxypiperidine-1-carboxylate
CID 95566624
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 3-(2,3-dichlorophenyl)piperazine-1-carboxylate
CID 71432777
tert-butyl 3-(5-bromo-3-methyltriazole-4-carbonyl)pyrrolidine-1-carboxylate
CID 107092128
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate (CID 23531035) is tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate is COC1CN(C(=O)OC(C)(C)C)CCC1c1cc(-c2cccc(Cl)c2Cl)nn1C.
What is the InChIKey of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate?
The InChIKey is GSAASSKVAZFGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N3O3/c1-21(2,3)29-20(27)26-10-9-14(18(12-26)28-5)17-11-16(24-25(17)4)13-7-6-8-15(22)19(13)23/h6-8,11,14,18H,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate?
tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate has a molecular weight of 440.37 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(2,3-dichlorophenyl)-1-methylpyrazol-5-yl]-3-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 23531035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).