N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide

C21H23N3O2S — CID 51187625

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-20(16(2)24(22-15)18-8-6-5-7-9-18)14-23(3)21(25)17-10-12-19(13-11-17)27(4)26/h5-13H,14H2,1-4H3
InChIKeyPQXIATFYWYWAIT-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.50
Rot. Bonds5

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide (PubChem CID 51187625) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide
PubChem CID51187625
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(C)=O)cc1
InChIInChI=1S/C21H23N3O2S/c1-15-20(16(2)24(22-15)18-8-6-5-7-9-18)14-23(3)21(25)17-10-12-19(13-11-17)27(4)26/h5-13H,14H2,1-4H3
InChIKeyPQXIATFYWYWAIT-UHFFFAOYSA-N
XLogP3.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide (CID 51187625) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide is Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)c1ccc(S(C)=O)cc1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide?
The InChIKey is PQXIATFYWYWAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-20(16(2)24(22-15)18-8-6-5-7-9-18)14-23(3)21(25)17-10-12-19(13-11-17)27(4)26/h5-13H,14H2,1-4H3.
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide has a molecular weight of 381.50 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-methyl-4-methylsulfinylbenzamide is sourced from PubChem (CID 51187625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).