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

C25H26N4O3S — CID 2978894

IUPACN-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-28(2)22-14-12-18(13-15-22)24-17-23(20-10-7-11-21(16-20)27-33(3,31)32)26-29(24)25(30)19-8-5-4-6-9-19/h4-16,24,27H,17H2,1-3H3
InChIKeyOLUNTPOWJDQIQS-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.12
Rot. Bonds6

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

N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 2978894) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID2978894
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC NameN-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26N4O3S/c1-28(2)22-14-12-18(13-15-22)24-17-23(20-10-7-11-21(16-20)27-33(3,31)32)26-29(24)25(30)19-8-5-4-6-9-19/h4-16,24,27H,17H2,1-3H3
InChIKeyOLUNTPOWJDQIQS-UHFFFAOYSA-N
XLogP4.12
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 2978894) is N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CN(C)c1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is OLUNTPOWJDQIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-28(2)22-14-12-18(13-15-22)24-17-23(20-10-7-11-21(16-20)27-33(3,31)32)26-29(24)25(30)19-8-5-4-6-9-19/h4-16,24,27H,17H2,1-3H3.
What are the key properties of N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 462.58 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-benzoyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 2978894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).