1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione

C18H17ClN2O2S2 — CID 50925502

IUPAC1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione
SMILESCC(=S)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2S2/c1-12(24)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(10-6-13)25(2,22)23/h3-10,18H,11H2,1-2H3
InChIKeyHBRQLZNCICKNLQ-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.24
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione

1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione (PubChem CID 50925502) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione
PubChem CID50925502
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione
SMILESCC(=S)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O2S2/c1-12(24)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(10-6-13)25(2,22)23/h3-10,18H,11H2,1-2H3
InChIKeyHBRQLZNCICKNLQ-UHFFFAOYSA-N
XLogP4.24
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 50906489
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
(3R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 139085278
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
1-[5-(4-chlorophenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 25147362
(3S)-5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 101242618
1-[(3R)-5-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 139086729
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
3-(4-chlorophenyl)-5-(4-hydroxy-3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 135849816
3,5-bis(4-chlorophenyl)-N-(2-methyl-3-phenylphenyl)-3,4-dihydropyrazole-2-carboxamide
CID 56693519
N-[4-[(3S)-2-acetyl-3-(3-chloro-4-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663990

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione (CID 50925502) is 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione is CC(=S)N1N=C(c2ccc(S(C)(=O)=O)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione?
The InChIKey is HBRQLZNCICKNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-12(24)21-18(14-3-7-15(19)8-4-14)11-17(20-21)13-5-9-16(10-6-13)25(2,22)23/h3-10,18H,11H2,1-2H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione?
1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione has a molecular weight of 392.93 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione is sourced from PubChem (CID 50925502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).