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

C21H20ClN5O3S — CID 122184933

IUPAC4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-13-20(19-12-18(25-26(19)14(2)28)15-6-4-3-5-7-15)21(22)27(24-13)16-8-10-17(11-9-16)31(23,29)30/h3-11,19H,12H2,1-2H3,(H2,23,29,30)
InChIKeyYLBJUQRSGWIVKE-UHFFFAOYSA-N
MW457.94 g/mol
LogP3.18
Rot. Bonds4

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

4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (PubChem CID 122184933) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
PubChem CID122184933
Molecular FormulaC21H20ClN5O3S
Molecular Weight457.94 g/mol
Exact Mass457.10
IUPAC Name4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide
SMILESCC(=O)N1N=C(c2ccccc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl
InChIInChI=1S/C21H20ClN5O3S/c1-13-20(19-12-18(25-26(19)14(2)28)15-6-4-3-5-7-15)21(22)27(24-13)16-8-10-17(11-9-16)31(23,29)30/h3-11,19H,12H2,1-2H3,(H2,23,29,30)
InChIKeyYLBJUQRSGWIVKE-UHFFFAOYSA-N
XLogP3.18
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide (CID 122184933) is 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is CC(=O)N1N=C(c2ccccc2)CC1c1c(C)nn(-c2ccc(S(N)(=O)=O)cc2)c1Cl.
What is the InChIKey of 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
The InChIKey is YLBJUQRSGWIVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-13-20(19-12-18(25-26(19)14(2)28)15-6-4-3-5-7-15)21(22)27(24-13)16-8-10-17(11-9-16)31(23,29)30/h3-11,19H,12H2,1-2H3,(H2,23,29,30).
What are the key properties of 4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide?
4-[4-(2-acetyl-5-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide has a molecular weight of 457.94 g/mol, XLogP of 3.18, 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-phenyl-3,4-dihydropyrazol-3-yl)-5-chloro-3-methylpyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 122184933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).