bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C19H11N3O2S — CID 87513934

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC#Cc1ccsc1-c1nc2ccnn2cc1C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C13H7N3O2S.C6H4/c1-2-8-4-6-19-12(8)11-9(13(17)18)7-16-10(15-11)3-5-14-16;1-2-5-4-6(5)3-1/h1,3-7H,(H,17,18);1-4H
InChIKeyYKSBZGZXINPTDO-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.80
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 87513934) has the molecular formula C19H11N3O2S and a molecular weight of 345.38 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID87513934
Molecular FormulaC19H11N3O2S
Molecular Weight345.38 g/mol
Exact Mass345.06
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESC#Cc1ccsc1-c1nc2ccnn2cc1C(=O)O.c1cc2cc-2c1
InChIInChI=1S/C13H7N3O2S.C6H4/c1-2-8-4-6-19-12(8)11-9(13(17)18)7-16-10(15-11)3-5-14-16;1-2-5-4-6(5)3-1/h1,3-7H,(H,17,18);1-4H
InChIKeyYKSBZGZXINPTDO-UHFFFAOYSA-N
XLogP3.80
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 87513934) is bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is C#Cc1ccsc1-c1nc2ccnn2cc1C(=O)O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is YKSBZGZXINPTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O2S.C6H4/c1-2-8-4-6-19-12(8)11-9(13(17)18)7-16-10(15-11)3-5-14-16;1-2-5-4-6(5)3-1/h1,3-7H,(H,17,18);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 345.38 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;5-(3-ethynylthiophen-2-yl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 87513934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).