N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide

C25H25N3O5S — CID 4002152

IUPACN-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1OC
InChIInChI=1S/C25H25N3O5S/c1-32-23-11-7-10-20(24(23)33-2)22-16-21(17-12-14-19(15-13-17)27-34(3,30)31)26-28(22)25(29)18-8-5-4-6-9-18/h4-15,22,27H,16H2,1-3H3
InChIKeyHNAOHUIEBGVNHW-UHFFFAOYSA-N
MW479.56 g/mol
LogP4.07
Rot. Bonds7

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

N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 4002152) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID4002152
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1OC
InChIInChI=1S/C25H25N3O5S/c1-32-23-11-7-10-20(24(23)33-2)22-16-21(17-12-14-19(15-13-17)27-34(3,30)31)26-28(22)25(29)18-8-5-4-6-9-18/h4-15,22,27H,16H2,1-3H3
InChIKeyHNAOHUIEBGVNHW-UHFFFAOYSA-N
XLogP4.07
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{4-[1-benzoyl-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 5156992
US20230159469, Example 183
CID 157039972
N-(4-{[(2E)-2-(2,3-dimethoxybenzylidene)hydrazino]carbonyl}phenyl)-N-methylbenzenesulfonamide
CID 9658962
N-(3-(1-benzoyl-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 12005788
N-{4-[(1E)-1-{2-[(2,3-dimethoxyphenyl)carbonyl]hydrazinylidene}ethyl]phenyl}-2-phenylacetamide
CID 25237603
N-(4-(1-benzoyl-5-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 16189361
N-[4-[3-(3,4-dimethoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3492005
1-benzoyl-5-(3,4-dimethoxyphenyl)-3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 2886887
N-(3-(1-benzoyl-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenyl)methanesulfonamide
CID 5233936
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 71458607
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131
N-{3-[1-butanoyl-5-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl}methanesulfonamide
CID 16604839

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 4002152) is N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)c2ccccc2)c1OC.
What is the InChIKey of N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is HNAOHUIEBGVNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-32-23-11-7-10-20(24(23)33-2)22-16-21(17-12-14-19(15-13-17)27-34(3,30)31)26-28(22)25(29)18-8-5-4-6-9-18/h4-15,22,27H,16H2,1-3H3.
What are the key properties of N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 4002152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).