1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

C21H20ClN3O4 — CID 47017228

IUPAC1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccco2)CC1c1cc2cc(OC)c(OC)cc2nc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-4-20(26)25-16(10-15(24-25)17-6-5-7-29-17)13-8-12-9-18(27-2)19(28-3)11-14(12)23-21(13)22/h5-9,11,16H,4,10H2,1-3H3
InChIKeyKXJVVTABNNZTBR-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.59
Rot. Bonds5

About 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one

1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 47017228) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
PubChem CID47017228
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
SMILESCCC(=O)N1N=C(c2ccco2)CC1c1cc2cc(OC)c(OC)cc2nc1Cl
InChIInChI=1S/C21H20ClN3O4/c1-4-20(26)25-16(10-15(24-25)17-6-5-7-29-17)13-8-12-9-18(27-2)19(28-3)11-14(12)23-21(13)22/h5-9,11,16H,4,10H2,1-3H3
InChIKeyKXJVVTABNNZTBR-UHFFFAOYSA-N
XLogP4.59
TPSA77.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 991997
1-[(3S)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1410232
1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1387602
1-[(3S)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-methylpropan-1-one
CID 99796426
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
4-[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3153494
(3-chlorophenyl)-[(3S)-5-(furan-2-yl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 99798961
4-[3-(3,4-dimethoxyphenyl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 75510829
[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 5122184
[3-(2-chloro-8-methylquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-(furan-2-yl)methanone
CID 4589845
4-[3-(2-chloro-7-methoxyquinolin-3-yl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 71844148
N-[3-[(3R)-5-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 99798504

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The IUPAC name of 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 47017228) is 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one.
What is the SMILES notation for 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The canonical SMILES for 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccco2)CC1c1cc2cc(OC)c(OC)cc2nc1Cl.
What is the InChIKey of 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
The InChIKey is KXJVVTABNNZTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-4-20(26)25-16(10-15(24-25)17-6-5-7-29-17)13-8-12-9-18(27-2)19(28-3)11-14(12)23-21(13)22/h5-9,11,16H,4,10H2,1-3H3.
What are the key properties of 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one?
1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 413.86 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-5-(furan-2-yl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 47017228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).