2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

C14H17N3O2S — CID 103572370

IUPAC2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCCCn1cc(-c2nc3c(s2)CCCC3C(=O)O)cn1
InChIInChI=1S/C14H17N3O2S/c1-2-6-17-8-9(7-15-17)13-16-12-10(14(18)19)4-3-5-11(12)20-13/h7-8,10H,2-6H2,1H3,(H,18,19)
InChIKeyRVRFKQDYSQLXTE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.92
Rot. Bonds4

About 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (PubChem CID 103572370) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
PubChem CID103572370
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
SMILESCCCn1cc(-c2nc3c(s2)CCCC3C(=O)O)cn1
InChIInChI=1S/C14H17N3O2S/c1-2-6-17-8-9(7-15-17)13-16-12-10(14(18)19)4-3-5-11(12)20-13/h7-8,10H,2-6H2,1H3,(H,18,19)
InChIKeyRVRFKQDYSQLXTE-UHFFFAOYSA-N
XLogP2.92
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid (CID 103572370) is 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is CCCn1cc(-c2nc3c(s2)CCCC3C(=O)O)cn1.
What is the InChIKey of 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is RVRFKQDYSQLXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-2-6-17-8-9(7-15-17)13-16-12-10(14(18)19)4-3-5-11(12)20-13/h7-8,10H,2-6H2,1H3,(H,18,19).
What are the key properties of 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid?
2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-propylpyrazol-4-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 103572370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).