7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H16N4OS — CID 19440444

IUPAC7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2ccnc3c(C(=O)NCCS)cnn23)cc1
InChIInChI=1S/C16H16N4OS/c1-11-2-4-12(5-3-11)14-6-7-17-15-13(10-19-20(14)15)16(21)18-8-9-22/h2-7,10,22H,8-9H2,1H3,(H,18,21)
InChIKeyOKCMSGAVKXTRJL-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.36
Rot. Bonds4

About 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19440444) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID19440444
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2ccnc3c(C(=O)NCCS)cnn23)cc1
InChIInChI=1S/C16H16N4OS/c1-11-2-4-12(5-3-11)14-6-7-17-15-13(10-19-20(14)15)16(21)18-8-9-22/h2-7,10,22H,8-9H2,1H3,(H,18,21)
InChIKeyOKCMSGAVKXTRJL-UHFFFAOYSA-N
XLogP2.36
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19440444) is 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2ccnc3c(C(=O)NCCS)cnn23)cc1.
What is the InChIKey of 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OKCMSGAVKXTRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11-2-4-12(5-3-11)14-6-7-17-15-13(10-19-20(14)15)16(21)18-8-9-22/h2-7,10,22H,8-9H2,1H3,(H,18,21).
What are the key properties of 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 312.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-N-(2-sulfanylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19440444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).