5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide

C21H24N8OS — CID 24898719

IUPAC5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
SMILESCCCCc1c(C(=O)NCc2nncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C21H24N8OS/c1-4-5-7-16-15(20(30)22-12-18-27-24-13-28(18)3)11-25-29(16)21-23-10-14(2)19(26-21)17-8-6-9-31-17/h6,8-11,13H,4-5,7,12H2,1-3H3,(H,22,30)
InChIKeyOCLUJWIJOPGRDH-UHFFFAOYSA-N
MW436.55 g/mol
LogP3.10
Rot. Bonds8

About 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide

5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide (PubChem CID 24898719) has the molecular formula C21H24N8OS and a molecular weight of 436.55 g/mol. Its IUPAC name is 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
PubChem CID24898719
Molecular FormulaC21H24N8OS
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide
SMILESCCCCc1c(C(=O)NCc2nncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1
InChIInChI=1S/C21H24N8OS/c1-4-5-7-16-15(20(30)22-12-18-27-24-13-28(18)3)11-25-29(16)21-23-10-14(2)19(26-21)17-8-6-9-31-17/h6,8-11,13H,4-5,7,12H2,1-3H3,(H,22,30)
InChIKeyOCLUJWIJOPGRDH-UHFFFAOYSA-N
XLogP3.10
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide (CID 24898719) is 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide is CCCCc1c(C(=O)NCc2nncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1.
What is the InChIKey of 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is OCLUJWIJOPGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8OS/c1-4-5-7-16-15(20(30)22-12-18-27-24-13-28(18)3)11-25-29(16)21-23-10-14(2)19(26-21)17-8-6-9-31-17/h6,8-11,13H,4-5,7,12H2,1-3H3,(H,22,30).
What are the key properties of 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide?
5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 436.55 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-(5-methyl-4-thiophen-2-ylpyrimidin-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 24898719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).