4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide

C21H19Cl2N5O3S — CID 122184937

IUPAC4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C21H19Cl2N5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31)
InChIKeyZQMHJCVLFXYNOK-UHFFFAOYSA-N
MW492.39 g/mol
LogP3.83
Rot. Bonds4

About 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide

4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (PubChem CID 122184937) has the molecular formula C21H19Cl2N5O3S and a molecular weight of 492.39 g/mol. Its IUPAC name is 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
PubChem CID122184937
Molecular FormulaC21H19Cl2N5O3S
Molecular Weight492.39 g/mol
Exact Mass491.06
IUPAC Name4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C21H19Cl2N5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31)
InChIKeyZQMHJCVLFXYNOK-UHFFFAOYSA-N
XLogP3.83
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184938
4-[4-bromo-5-(4-chlorophenyl)-3-methylpyrazol-1-yl]benzenesulfonamide
CID 23209697
1-[5-(4-bromophenyl)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 46947474
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508
4-[(3R)-3-(1,3-dimethylpyrazol-4-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 136792294
4-[3-(4-chlorophenyl)-5-[4-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 126842653
N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
CID 4575263
N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 163544555
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
1-[3-(4-chlorophenyl)-5-(4-methylsulfonylphenyl)-3,4-dihydropyrazol-2-yl]ethanethione
CID 50925502
methyl 4-chloro-5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-3-carboxylate
CID 10717305

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (CID 122184937) is 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is CC(=O)N1N=C(c2ccc(Cl)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl.
What is the InChIKey of 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The InChIKey is ZQMHJCVLFXYNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O3S/c1-12-20(21(23)28(25-12)16-7-9-17(10-8-16)32(24,30)31)19-11-18(26-27(19)13(2)29)14-3-5-15(22)6-4-14/h3-10,19H,11H2,1-2H3,(H2,24,30,31).
What are the key properties of 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide has a molecular weight of 492.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 122184937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).