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

C19H19N3O5S — CID 3157929

IUPACN-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O5S/c1-12(23)22-17(14-6-7-18-19(9-14)27-11-26-18)10-16(20-22)13-4-3-5-15(8-13)21-28(2,24)25/h3-9,17,21H,10-11H2,1-2H3
InChIKeyCNQUGKLNIMHOKY-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.48
Rot. Bonds4

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

N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 3157929) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID3157929
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC NameN-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19N3O5S/c1-12(23)22-17(14-6-7-18-19(9-14)27-11-26-18)10-16(20-22)13-4-3-5-15(8-13)21-28(2,24)25/h3-9,17,21H,10-11H2,1-2H3
InChIKeyCNQUGKLNIMHOKY-UHFFFAOYSA-N
XLogP2.48
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 3157929) is N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CC(=O)N1N=C(c2cccc(NS(C)(=O)=O)c2)CC1c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is CNQUGKLNIMHOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-12(23)22-17(14-6-7-18-19(9-14)27-11-26-18)10-16(20-22)13-4-3-5-15(8-13)21-28(2,24)25/h3-9,17,21H,10-11H2,1-2H3.
What are the key properties of N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 401.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 3157929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).