N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide

C22H25N3O3S — CID 42945851

IUPACN,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-6-10-19(11-7-15)25-17(3)21(14-23-25)22(26)24(4)16(2)18-8-12-20(13-9-18)29(5,27)28/h6-14,16H,1-5H3
InChIKeyOAYZVKDYTFGWPY-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.73
Rot. Bonds5

About N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide

N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide (PubChem CID 42945851) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
PubChem CID42945851
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(-n2ncc(C(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)c2C)cc1
InChIInChI=1S/C22H25N3O3S/c1-15-6-10-19(11-7-15)25-17(3)21(14-23-25)22(26)24(4)16(2)18-8-12-20(13-9-18)29(5,27)28/h6-14,16H,1-5H3
InChIKeyOAYZVKDYTFGWPY-UHFFFAOYSA-N
XLogP3.73
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide (CID 42945851) is N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide is Cc1ccc(-n2ncc(C(=O)N(C)C(C)c3ccc(S(C)(=O)=O)cc3)c2C)cc1.
What is the InChIKey of N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
The InChIKey is OAYZVKDYTFGWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15-6-10-19(11-7-15)25-17(3)21(14-23-25)22(26)24(4)16(2)18-8-12-20(13-9-18)29(5,27)28/h6-14,16H,1-5H3.
What are the key properties of N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide?
N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-dimethyl-1-(4-methylphenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 42945851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).