3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid

C14H13N3O2S — CID 117463639

IUPAC3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1nc2c(-c3cc(C(=O)O)[nH]n3)cccc2s1
InChIInChI=1S/C14H13N3O2S/c1-7(2)13-15-12-8(4-3-5-11(12)20-13)9-6-10(14(18)19)17-16-9/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyRFSPMPNHGWOFBF-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.51
Rot. Bonds3

About 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid

3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 117463639) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID117463639
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid
SMILESCC(C)c1nc2c(-c3cc(C(=O)O)[nH]n3)cccc2s1
InChIInChI=1S/C14H13N3O2S/c1-7(2)13-15-12-8(4-3-5-11(12)20-13)9-6-10(14(18)19)17-16-9/h3-7H,1-2H3,(H,16,17)(H,18,19)
InChIKeyRFSPMPNHGWOFBF-UHFFFAOYSA-N
XLogP3.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid (CID 117463639) is 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid is CC(C)c1nc2c(-c3cc(C(=O)O)[nH]n3)cccc2s1.
What is the InChIKey of 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is RFSPMPNHGWOFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-7(2)13-15-12-8(4-3-5-11(12)20-13)9-6-10(14(18)19)17-16-9/h3-7H,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid?
3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-yl-1,3-benzothiazol-4-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117463639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).