3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

C18H14N4O2S — CID 126475299

IUPAC3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESc1csc(CNc2ccnc3c(-c4ccc5c(c4)OCO5)cnn23)c1
InChIInChI=1S/C18H14N4O2S/c1-2-13(25-7-1)9-20-17-5-6-19-18-14(10-21-22(17)18)12-3-4-15-16(8-12)24-11-23-15/h1-8,10,20H,9,11H2
InChIKeyMVDQXNRDNQLBIE-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.80
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 126475299) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID126475299
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
SMILESc1csc(CNc2ccnc3c(-c4ccc5c(c4)OCO5)cnn23)c1
InChIInChI=1S/C18H14N4O2S/c1-2-13(25-7-1)9-20-17-5-6-19-18-14(10-21-22(17)18)12-3-4-15-16(8-12)24-11-23-15/h1-8,10,20H,9,11H2
InChIKeyMVDQXNRDNQLBIE-UHFFFAOYSA-N
XLogP3.80
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 126475299) is 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is c1csc(CNc2ccnc3c(-c4ccc5c(c4)OCO5)cnn23)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MVDQXNRDNQLBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c1-2-13(25-7-1)9-20-17-5-6-19-18-14(10-21-22(17)18)12-3-4-15-16(8-12)24-11-23-15/h1-8,10,20H,9,11H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine?
3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 350.40 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 126475299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).