3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

C18H14N4O2S — CID 126475619

IUPAC3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn3c(NCc4cccs4)ccnc23)c1
InChIInChI=1S/C18H14N4O2S/c23-18(24)13-4-1-3-12(9-13)15-11-21-22-16(6-7-19-17(15)22)20-10-14-5-2-8-25-14/h1-9,11,20H,10H2,(H,23,24)
InChIKeyPNBFBROERHUJEL-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.77
Rot. Bonds5

About 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid

3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (PubChem CID 126475619) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
PubChem CID126475619
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnn3c(NCc4cccs4)ccnc23)c1
InChIInChI=1S/C18H14N4O2S/c23-18(24)13-4-1-3-12(9-13)15-11-21-22-16(6-7-19-17(15)22)20-10-14-5-2-8-25-14/h1-9,11,20H,10H2,(H,23,24)
InChIKeyPNBFBROERHUJEL-UHFFFAOYSA-N
XLogP3.77
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The IUPAC name of 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid (CID 126475619) is 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The canonical SMILES for 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is O=C(O)c1cccc(-c2cnn3c(NCc4cccs4)ccnc23)c1.
What is the InChIKey of 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
The InChIKey is PNBFBROERHUJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c23-18(24)13-4-1-3-12(9-13)15-11-21-22-16(6-7-19-17(15)22)20-10-14-5-2-8-25-14/h1-9,11,20H,10H2,(H,23,24).
What are the key properties of 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid?
3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid has a molecular weight of 350.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(thiophen-2-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 126475619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).