1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone

C19H18ClN3O4 — CID 58409647

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
SMILESCc1noc(C)c1Cn1cc(CC(=O)c2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C19H18ClN3O4/c1-11-15(12(2)27-22-11)10-23-9-13(8-21-23)5-17(24)14-6-18-19(7-16(14)20)26-4-3-25-18/h6-9H,3-5,10H2,1-2H3
InChIKeyKQPHQMLRGBJCPP-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.39
Rot. Bonds5

About 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone

1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone (PubChem CID 58409647) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
PubChem CID58409647
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone
SMILESCc1noc(C)c1Cn1cc(CC(=O)c2cc3c(cc2Cl)OCCO3)cn1
InChIInChI=1S/C19H18ClN3O4/c1-11-15(12(2)27-22-11)10-23-9-13(8-21-23)5-17(24)14-6-18-19(7-16(14)20)26-4-3-25-18/h6-9H,3-5,10H2,1-2H3
InChIKeyKQPHQMLRGBJCPP-UHFFFAOYSA-N
XLogP3.39
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone 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 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone (CID 58409647) is 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone is Cc1noc(C)c1Cn1cc(CC(=O)c2cc3c(cc2Cl)OCCO3)cn1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is KQPHQMLRGBJCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-11-15(12(2)27-22-11)10-23-9-13(8-21-23)5-17(24)14-6-18-19(7-16(14)20)26-4-3-25-18/h6-9H,3-5,10H2,1-2H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone?
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 387.82 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 58409647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).