methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate

C21H18ClN3O4 — CID 166323117

IUPACmethyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)c1ccn(-c3ccccc3Cl)n1)CCO2
InChIInChI=1S/C21H18ClN3O4/c1-28-21(27)14-5-4-8-19-15(14)13-24(11-12-29-19)20(26)17-9-10-25(23-17)18-7-3-2-6-16(18)22/h2-10H,11-13H2,1H3
InChIKeyFSMXRHXIOHZOJI-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.35
Rot. Bonds3

About methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate

methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate (PubChem CID 166323117) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate
PubChem CID166323117
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Namemethyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate
SMILESCOC(=O)c1cccc2c1CN(C(=O)c1ccn(-c3ccccc3Cl)n1)CCO2
InChIInChI=1S/C21H18ClN3O4/c1-28-21(27)14-5-4-8-19-15(14)13-24(11-12-29-19)20(26)17-9-10-25(23-17)18-7-3-2-6-16(18)22/h2-10H,11-13H2,1H3
InChIKeyFSMXRHXIOHZOJI-UHFFFAOYSA-N
XLogP3.35
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate?
The IUPAC name of methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate (CID 166323117) is methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate.
What is the SMILES notation for methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate?
The canonical SMILES for methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate is COC(=O)c1cccc2c1CN(C(=O)c1ccn(-c3ccccc3Cl)n1)CCO2.
What is the InChIKey of methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate?
The InChIKey is FSMXRHXIOHZOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c1-28-21(27)14-5-4-8-19-15(14)13-24(11-12-29-19)20(26)17-9-10-25(23-17)18-7-3-2-6-16(18)22/h2-10H,11-13H2,1H3.
What are the key properties of methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate?
methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate has a molecular weight of 411.85 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chlorophenyl)pyrazole-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-6-carboxylate is sourced from PubChem (CID 166323117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).