N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C22H23F2N3O3S — CID 55857915

IUPACN-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H23F2N3O3S/c1-15-21(16(2)27(26-15)20-10-9-18(23)13-19(20)24)22(28)25-11-6-12-31(29,30)14-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,25,28)
InChIKeyUHKJANNDTMSCDA-UHFFFAOYSA-N
MW447.51 g/mol
LogP3.50
Rot. Bonds8

About N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 55857915) has the molecular formula C22H23F2N3O3S and a molecular weight of 447.51 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID55857915
Molecular FormulaC22H23F2N3O3S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC NameN-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C22H23F2N3O3S/c1-15-21(16(2)27(26-15)20-10-9-18(23)13-19(20)24)22(28)25-11-6-12-31(29,30)14-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,25,28)
InChIKeyUHKJANNDTMSCDA-UHFFFAOYSA-N
XLogP3.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 55857915) is N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is UHKJANNDTMSCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3S/c1-15-21(16(2)27(26-15)20-10-9-18(23)13-19(20)24)22(28)25-11-6-12-31(29,30)14-17-7-4-3-5-8-17/h3-5,7-10,13H,6,11-12,14H2,1-2H3,(H,25,28).
What are the key properties of N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 55857915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).