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

C19H20ClN3O4S — CID 71848055

IUPACN-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCl)c1
InChIInChI=1S/C19H20ClN3O4S/c1-27-16-5-3-4-14(10-16)18-11-17(21-23(18)19(24)12-20)13-6-8-15(9-7-13)22-28(2,25)26/h3-10,18,22H,11-12H2,1-2H3
InChIKeyVXJLVYOLQXUOKQ-UHFFFAOYSA-N
MW421.91 g/mol
LogP2.98
Rot. Bonds6

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

N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (PubChem CID 71848055) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
PubChem CID71848055
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC NameN-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
SMILESCOc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCl)c1
InChIInChI=1S/C19H20ClN3O4S/c1-27-16-5-3-4-14(10-16)18-11-17(21-23(18)19(24)12-20)13-6-8-15(9-7-13)22-28(2,25)26/h3-10,18,22H,11-12H2,1-2H3
InChIKeyVXJLVYOLQXUOKQ-UHFFFAOYSA-N
XLogP2.98
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(3R)-3-(3-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543177
N-[3-[2-butanoyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653596
2-chloro-1-[5-(4-methoxyphenyl)-3-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71844508
N-[4-[2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176593
N-[4-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 51609496
2-chloro-1-[3-(4-chlorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488976
N-[4-[3-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 71848048
4-[5-(4-chlorophenyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 170949200
N-[3-[(3S)-3-(3-methoxyphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 96543092
2-chloro-1-[3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 66488625
N-[3-[(3R)-2-(2-methoxyacetyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 7081150
N-[3-[(3R)-2-acetyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543036

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide (CID 71848055) is N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is COc1cccc(C2CC(c3ccc(NS(C)(=O)=O)cc3)=NN2C(=O)CCl)c1.
What is the InChIKey of N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
The InChIKey is VXJLVYOLQXUOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-27-16-5-3-4-14(10-16)18-11-17(21-23(18)19(24)12-20)13-6-8-15(9-7-13)22-28(2,25)26/h3-10,18,22H,11-12H2,1-2H3.
What are the key properties of N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide?
N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide has a molecular weight of 421.91 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-chloroacetyl)-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 71848055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).