N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C21H25N3O5S — CID 59355871

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-30(26,27)23-17-8-6-16(7-9-17)18-11-12-24(22-18)21(25)14-15-5-10-19(28-2)20(13-15)29-3/h5-10,13,23H,4,11-12,14H2,1-3H3
InChIKeyKPYAMLDHNZZMCF-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.64
Rot. Bonds8

About N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 59355871) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID59355871
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1
InChIInChI=1S/C21H25N3O5S/c1-4-30(26,27)23-17-8-6-16(7-9-17)18-11-12-24(22-18)21(25)14-15-5-10-19(28-2)20(13-15)29-3/h5-10,13,23H,4,11-12,14H2,1-3H3
InChIKeyKPYAMLDHNZZMCF-UHFFFAOYSA-N
XLogP2.64
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355858
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766734
2-(2-chloro-4,5-dimethoxyphenyl)-1-[5-[4-(methylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355829
1-[4-[2-[2-(2-bromo-4,5-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]-3-methylurea
CID 59355853
N-[(3,4-dimethoxyphenyl)methyl]-4-(ethylsulfonylamino)-N-methylbenzamide
CID 92679282
N-[4-[5-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]ethanesulfonamide
CID 50823187
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55635136
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]ethanesulfonamide
CID 108567341
N-[4-[2-(3,4-dimethoxyphenyl)ethylamino]phenyl]ethanesulfonamide
CID 112984101
N-[4-(ethylsulfonylamino)-3-methylphenyl]-4-oxo-4-(5-phenyl-3,4-dihydropyrazol-2-yl)butanamide
CID 55947302
4-[2-[2-(3-methoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]benzonitrile
CID 66866114
N-[4-[2-[3-(3,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]ethyl]phenyl]propanamide
CID 18623390

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 59355871) is N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(C(=O)Cc3ccc(OC)c(OC)c3)CC2)cc1.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is KPYAMLDHNZZMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-4-30(26,27)23-17-8-6-16(7-9-17)18-11-12-24(22-18)21(25)14-15-5-10-19(28-2)20(13-15)29-3/h5-10,13,23H,4,11-12,14H2,1-3H3.
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 431.51 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)acetyl]-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 59355871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).