5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine

C17H16N4S — CID 3782424

IUPAC5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc(-c3sccc3-n3cccc3)nn2c(C)c1C
InChIInChI=1S/C17H16N4S/c1-11-12(2)18-16-10-14(19-21(16)13(11)3)17-15(6-9-22-17)20-7-4-5-8-20/h4-10H,1-3H3
InChIKeyXNVVFUCGFZVYPO-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.17
Rot. Bonds2

About 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine

5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine (PubChem CID 3782424) has the molecular formula C17H16N4S and a molecular weight of 308.41 g/mol. Its IUPAC name is 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine
PubChem CID3782424
Molecular FormulaC17H16N4S
Molecular Weight308.41 g/mol
Exact Mass308.11
IUPAC Name5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine
SMILESCc1nc2cc(-c3sccc3-n3cccc3)nn2c(C)c1C
InChIInChI=1S/C17H16N4S/c1-11-12(2)18-16-10-14(19-21(16)13(11)3)17-15(6-9-22-17)20-7-4-5-8-20/h4-10H,1-3H3
InChIKeyXNVVFUCGFZVYPO-UHFFFAOYSA-N
XLogP4.17
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine (CID 3782424) is 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine is Cc1nc2cc(-c3sccc3-n3cccc3)nn2c(C)c1C.
What is the InChIKey of 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is XNVVFUCGFZVYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4S/c1-11-12(2)18-16-10-14(19-21(16)13(11)3)17-15(6-9-22-17)20-7-4-5-8-20/h4-10H,1-3H3.
What are the key properties of 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine?
5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 308.41 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethyl-2-(3-pyrrol-1-ylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 3782424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).