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

C22H22ClN5O3S — CID 122184934

IUPAC4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C22H22ClN5O3S/c1-13-4-6-16(7-5-13)19-12-20(27(26-19)15(3)29)21-14(2)25-28(22(21)23)17-8-10-18(11-9-17)32(24,30)31/h4-11,20H,12H2,1-3H3,(H2,24,30,31)
InChIKeyQBJTZMHQYSXLMN-UHFFFAOYSA-N
MW471.97 g/mol
LogP3.49
Rot. Bonds4

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

4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (PubChem CID 122184934) has the molecular formula C22H22ClN5O3S and a molecular weight of 471.97 g/mol. Its IUPAC name is 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
PubChem CID122184934
Molecular FormulaC22H22ClN5O3S
Molecular Weight471.97 g/mol
Exact Mass471.11
IUPAC Name4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(C)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C22H22ClN5O3S/c1-13-4-6-16(7-5-13)19-12-20(27(26-19)15(3)29)21-14(2)25-28(22(21)23)17-8-10-18(11-9-17)32(24,30)31/h4-11,20H,12H2,1-3H3,(H2,24,30,31)
InChIKeyQBJTZMHQYSXLMN-UHFFFAOYSA-N
XLogP3.49
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.97
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-{3-[3-(4-Chloro-phenyl)-ureido]-propyl}-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 52951866
4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184892
4-[4-(2-Acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184933
4-[4-[2-Acetyl-5-(4-fluorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184936
4-[4-[2-Acetyl-5-(4-chlorophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184937
4-[4-[2-Acetyl-5-(4-bromophenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
CID 122184938
4-[3-(chloromethyl)-5-(4-methylphenyl)-1H-pyrazol-1-yl]benzenesulfonamide
CID 10361245
4-(4-Chloro-3-methyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10497881
4-[5-(4-Chloro-phenyl)-3-cyanomethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10833127
(E)-3-[3-(3-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 2471485
4-[4-Chloro-3-(chloromethyl)-5-(4-methylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 122184818
4-[3-[5-Chloro-3-methyl-1-(4-sulfamoylphenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 122184891

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (CID 122184934) is 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is CC(=O)N1N=C(c2ccc(C)cc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl.
What is the InChIKey of 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The InChIKey is QBJTZMHQYSXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3S/c1-13-4-6-16(7-5-13)19-12-20(27(26-19)15(3)29)21-14(2)25-28(22(21)23)17-8-10-18(11-9-17)32(24,30)31/h4-11,20H,12H2,1-3H3,(H2,24,30,31).
What are the key properties of 4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
4-[4-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide has a molecular weight of 471.97 g/mol, XLogP of 3.49, 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-methylphenyl)-3,4-dihydropyrazol-3-yl]-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 122184934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).