N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C22H27N3O3S — CID 71618764

IUPACN-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc(C2C=C(c3ccc(NS(C)(=O)=O)cc3)NN2C(=O)C(C)(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-7-6-8-17(13-15)20-14-19(23-25(20)21(26)22(2,3)4)16-9-11-18(12-10-16)24-29(5,27)28/h6-14,20,23-24H,1-5H3
InChIKeyIHHZTVHDTJPXIH-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.84
Rot. Bonds4

About N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide

N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 71618764) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID71618764
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCc1cccc(C2C=C(c3ccc(NS(C)(=O)=O)cc3)NN2C(=O)C(C)(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-7-6-8-17(13-15)20-14-19(23-25(20)21(26)22(2,3)4)16-9-11-18(12-10-16)24-29(5,27)28/h6-14,20,23-24H,1-5H3
InChIKeyIHHZTVHDTJPXIH-UHFFFAOYSA-N
XLogP3.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 71618764) is N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide is Cc1cccc(C2C=C(c3ccc(NS(C)(=O)=O)cc3)NN2C(=O)C(C)(C)C)c1.
What is the InChIKey of N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is IHHZTVHDTJPXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-7-6-8-17(13-15)20-14-19(23-25(20)21(26)22(2,3)4)16-9-11-18(12-10-16)24-29(5,27)28/h6-14,20,23-24H,1-5H3.
What are the key properties of N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,2-dimethylpropanoyl)-3-(3-methylphenyl)-1,3-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71618764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).