1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide

C23H26N4O2S — CID 9440730

IUPAC1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C23H26N4O2S/c1-16-22(17(2)27(25-16)14-18-10-6-5-7-11-18)23(29)26(3)15-21(28)24-19-12-8-9-13-20(19)30-4/h5-13H,14-15H2,1-4H3,(H,24,28)
InChIKeyAGYKODRCTUOAGL-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.98
Rot. Bonds7

About 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide

1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide (PubChem CID 9440730) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
PubChem CID9440730
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(Cc2ccccc2)c1C
InChIInChI=1S/C23H26N4O2S/c1-16-22(17(2)27(25-16)14-18-10-6-5-7-11-18)23(29)26(3)15-21(28)24-19-12-8-9-13-20(19)30-4/h5-13H,14-15H2,1-4H3,(H,24,28)
InChIKeyAGYKODRCTUOAGL-UHFFFAOYSA-N
XLogP3.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide (CID 9440730) is 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide is CSc1ccccc1NC(=O)CN(C)C(=O)c1c(C)nn(Cc2ccccc2)c1C.
What is the InChIKey of 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
The InChIKey is AGYKODRCTUOAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-16-22(17(2)27(25-16)14-18-10-6-5-7-11-18)23(29)26(3)15-21(28)24-19-12-8-9-13-20(19)30-4/h5-13H,14-15H2,1-4H3,(H,24,28).
What are the key properties of 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide?
1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N,3,5-trimethyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 9440730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).