6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C17H16Cl2N4O2S — CID 25072470

IUPAC6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)CCNC(=O)c1cnn2cc(Cc3ccc(Cl)c(Cl)c3)cnc12
InChIInChI=1S/C17H16Cl2N4O2S/c1-26(25)5-4-20-17(24)13-9-22-23-10-12(8-21-16(13)23)6-11-2-3-14(18)15(19)7-11/h2-3,7-10H,4-6H2,1H3,(H,20,24)
InChIKeyKFTMNRLJLISAKY-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.74
Rot. Bonds6

About 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 25072470) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID25072470
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC Name6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCS(=O)CCNC(=O)c1cnn2cc(Cc3ccc(Cl)c(Cl)c3)cnc12
InChIInChI=1S/C17H16Cl2N4O2S/c1-26(25)5-4-20-17(24)13-9-22-23-10-12(8-21-16(13)23)6-11-2-3-14(18)15(19)7-11/h2-3,7-10H,4-6H2,1H3,(H,20,24)
InChIKeyKFTMNRLJLISAKY-UHFFFAOYSA-N
XLogP2.74
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 25072470) is 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)CCNC(=O)c1cnn2cc(Cc3ccc(Cl)c(Cl)c3)cnc12.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KFTMNRLJLISAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c1-26(25)5-4-20-17(24)13-9-22-23-10-12(8-21-16(13)23)6-11-2-3-14(18)15(19)7-11/h2-3,7-10H,4-6H2,1H3,(H,20,24).
What are the key properties of 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 411.31 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methyl]-N-(2-methylsulfinylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 25072470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).