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

C21H16ClN3O3 — CID 7121608

IUPAC1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C21H16ClN3O3/c1-12(26)25-18(9-17(24-25)13-5-3-2-4-6-13)15-7-14-8-19-20(28-11-27-19)10-16(14)23-21(15)22/h2-8,10,18H,9,11H2,1H3/t18-/m1/s1
InChIKeyJZJRGFIEGZXJLL-GOSISDBHSA-N
MW393.83 g/mol
LogP4.31
Rot. Bonds2

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

1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 7121608) has the molecular formula C21H16ClN3O3 and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID7121608
Molecular FormulaC21H16ClN3O3
Molecular Weight393.83 g/mol
Exact Mass393.09
IUPAC Name1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3
InChIInChI=1S/C21H16ClN3O3/c1-12(26)25-18(9-17(24-25)13-5-3-2-4-6-13)15-7-14-8-19-20(28-11-27-19)10-16(14)23-21(15)22/h2-8,10,18H,9,11H2,1H3/t18-/m1/s1
InChIKeyJZJRGFIEGZXJLL-GOSISDBHSA-N
XLogP4.31
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 1418708
1-[(3R)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1415103
[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 42427952
1-[3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-cyclopropyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42955330
1-[3-(2-chloro-7-ethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 23767044
4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41039925
1-[(3R)-3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 7824641
1-[3-(2-chloro-8-methylquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 4033696
1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 991997
1-[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97092936
1-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 71552539
1-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 97058526

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone (CID 7121608) is 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cc2cc3c(cc2nc1Cl)OCO3.
What is the InChIKey of 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is JZJRGFIEGZXJLL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16ClN3O3/c1-12(26)25-18(9-17(24-25)13-5-3-2-4-6-13)15-7-14-8-19-20(28-11-27-19)10-16(14)23-21(15)22/h2-8,10,18H,9,11H2,1H3/t18-/m1/s1.
What are the key properties of 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone?
1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 393.83 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 7121608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).