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

C18H18ClN3O3S — CID 42956560

IUPACN-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1
InChIInChI=1S/C18H18ClN3O3S/c1-26(24,25)21-15-9-5-8-14(10-15)16-11-17(13-6-3-2-4-7-13)22(20-16)18(23)12-19/h2-10,17,21H,11-12H2,1H3
InChIKeyDKNPWKKVOUSDJK-UHFFFAOYSA-N
MW391.88 g/mol
LogP2.97
Rot. Bonds5

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

N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 42956560) has the molecular formula C18H18ClN3O3S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID42956560
Molecular FormulaC18H18ClN3O3S
Molecular Weight391.88 g/mol
Exact Mass391.08
IUPAC NameN-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1
InChIInChI=1S/C18H18ClN3O3S/c1-26(24,25)21-15-9-5-8-14(10-15)16-11-17(13-6-3-2-4-7-13)22(20-16)18(23)12-19/h2-10,17,21H,11-12H2,1H3
InChIKeyDKNPWKKVOUSDJK-UHFFFAOYSA-N
XLogP2.97
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 42956560) is N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C2=NN(C(=O)CCl)C(c3ccccc3)C2)c1.
What is the InChIKey of N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is DKNPWKKVOUSDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3S/c1-26(24,25)21-15-9-5-8-14(10-15)16-11-17(13-6-3-2-4-7-13)22(20-16)18(23)12-19/h2-10,17,21H,11-12H2,1H3.
What are the key properties of N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 391.88 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-chloroacetyl)-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 42956560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).