1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone

C24H18ClN3O2S — CID 23852916

IUPAC1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone
SMILESO=C(CSc1cccc2cccnc12)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIInChI=1S/C24H18ClN3O2S/c25-18-10-8-16(9-11-18)19-14-20(21-6-3-13-30-21)28(27-19)23(29)15-31-22-7-1-4-17-5-2-12-26-24(17)22/h1-13,20H,14-15H2
InChIKeyDWFXKHZFYSHRAR-UHFFFAOYSA-N
MW447.95 g/mol
LogP5.95
Rot. Bonds5

About 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone

1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone (PubChem CID 23852916) has the molecular formula C24H18ClN3O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone
PubChem CID23852916
Molecular FormulaC24H18ClN3O2S
Molecular Weight447.95 g/mol
Exact Mass447.08
IUPAC Name1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone
SMILESO=C(CSc1cccc2cccnc12)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1
InChIInChI=1S/C24H18ClN3O2S/c25-18-10-8-16(9-11-18)19-14-20(21-6-3-13-30-21)28(27-19)23(29)15-31-22-7-1-4-17-5-2-12-26-24(17)22/h1-13,20H,14-15H2
InChIKeyDWFXKHZFYSHRAR-UHFFFAOYSA-N
XLogP5.95
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 8813845
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
CID 3531835
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4819267
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 40862530
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[(1S)-1-(furan-2-yl)ethyl]azanium
CID 8918753
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 46812716
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] N,N-dimethylcarbamodithioate
CID 8007976
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 41124222
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 46662906
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanone
CID 25420039

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone?
The IUPAC name of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone (CID 23852916) is 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone?
The canonical SMILES for 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone is O=C(CSc1cccc2cccnc12)N1N=C(c2ccc(Cl)cc2)CC1c1ccco1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone?
The InChIKey is DWFXKHZFYSHRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2S/c25-18-10-8-16(9-11-18)19-14-20(21-6-3-13-30-21)28(27-19)23(29)15-31-22-7-1-4-17-5-2-12-26-24(17)22/h1-13,20H,14-15H2.
What are the key properties of 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone?
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone has a molecular weight of 447.95 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-quinolin-8-ylsulfanylethanone is sourced from PubChem (CID 23852916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).