1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone

C18H16ClN3O3 — CID 42955330

IUPAC1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(C2CC2)CC1c1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C18H16ClN3O3/c1-9(23)22-15(6-14(21-22)10-2-3-10)12-4-11-5-16-17(25-8-24-16)7-13(11)20-18(12)19/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyMUGRUFMUBASYED-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.68
Rot. Bonds2

About 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 42955330) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID42955330
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(C2CC2)CC1c1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C18H16ClN3O3/c1-9(23)22-15(6-14(21-22)10-2-3-10)12-4-11-5-16-17(25-8-24-16)7-13(11)20-18(12)19/h4-5,7,10,15H,2-3,6,8H2,1H3
InChIKeyMUGRUFMUBASYED-UHFFFAOYSA-N
XLogP3.68
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-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-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone (CID 42955330) is 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(C2CC2)CC1c1cc2cc3c(cc2nc1Cl)OCO3.
What is the InChIKey of 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MUGRUFMUBASYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-9(23)22-15(6-14(21-22)10-2-3-10)12-4-11-5-16-17(25-8-24-16)7-13(11)20-18(12)19/h4-5,7,10,15H,2-3,6,8H2,1H3.
What are the key properties of 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 357.80 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 42955330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).