5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole

C17H17BrN2O2S — CID 139528327

IUPAC5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2S)c1OC
InChIInChI=1S/C17H17BrN2O2S/c1-21-16-5-3-4-13(17(16)22-2)15-10-14(19-20(15)23)11-6-8-12(18)9-7-11/h3-9,15,23H,10H2,1-2H3
InChIKeyKLCTVIOHUZIJMT-UHFFFAOYSA-N
MW393.31 g/mol
LogP4.46
Rot. Bonds4

About 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole

5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole (PubChem CID 139528327) has the molecular formula C17H17BrN2O2S and a molecular weight of 393.31 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole
PubChem CID139528327
Molecular FormulaC17H17BrN2O2S
Molecular Weight393.31 g/mol
Exact Mass392.02
IUPAC Name5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole
SMILESCOc1cccc(C2CC(c3ccc(Br)cc3)=NN2S)c1OC
InChIInChI=1S/C17H17BrN2O2S/c1-21-16-5-3-4-13(17(16)22-2)15-10-14(19-20(15)23)11-6-8-12(18)9-7-11/h3-9,15,23H,10H2,1-2H3
InChIKeyKLCTVIOHUZIJMT-UHFFFAOYSA-N
XLogP4.46
TPSA34.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41057032
5-[(3S)-5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 1312946
5-(4-bromophenyl)-3-(2-chloro-3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 10600488
1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-(4-chlorophenyl)sulfanylethanone
CID 4068395
2-benzylsulfanyl-1-[5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3459079
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7411218
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684
(5S,10bS)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
CID 51982656
4-[(3R)-5-(3-bromophenyl)-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97032359
4-[(3S)-3-(2,3-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7121676
(3R)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 41038498
(5-bromofuran-2-yl)-[3-(2,3-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 3799397

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole?
The IUPAC name of 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole (CID 139528327) is 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole is COc1cccc(C2CC(c3ccc(Br)cc3)=NN2S)c1OC.
What is the InChIKey of 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole?
The InChIKey is KLCTVIOHUZIJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2S/c1-21-16-5-3-4-13(17(16)22-2)15-10-14(19-20(15)23)11-6-8-12(18)9-7-11/h3-9,15,23H,10H2,1-2H3.
What are the key properties of 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole?
5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole has a molecular weight of 393.31 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-sulfanyl-3,4-dihydropyrazole is sourced from PubChem (CID 139528327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).