1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid

C16H17N5O2S — CID 146144687

IUPAC1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2CCCN(Cc3cccc4nsnc34)C2)n1
InChIInChI=1S/C16H17N5O2S/c22-16(23)14-6-8-21(17-14)12-4-2-7-20(10-12)9-11-3-1-5-13-15(11)19-24-18-13/h1,3,5-6,8,12H,2,4,7,9-10H2,(H,22,23)
InChIKeyRNISJODWXBJISV-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.42
Rot. Bonds4

About 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid

1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid (PubChem CID 146144687) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid
PubChem CID146144687
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C2CCCN(Cc3cccc4nsnc34)C2)n1
InChIInChI=1S/C16H17N5O2S/c22-16(23)14-6-8-21(17-14)12-4-2-7-20(10-12)9-11-3-1-5-13-15(11)19-24-18-13/h1,3,5-6,8,12H,2,4,7,9-10H2,(H,22,23)
InChIKeyRNISJODWXBJISV-UHFFFAOYSA-N
XLogP2.42
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid (CID 146144687) is 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C2CCCN(Cc3cccc4nsnc34)C2)n1.
What is the InChIKey of 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid?
The InChIKey is RNISJODWXBJISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-16(23)14-6-8-21(17-14)12-4-2-7-20(10-12)9-11-3-1-5-13-15(11)19-24-18-13/h1,3,5-6,8,12H,2,4,7,9-10H2,(H,22,23).
What are the key properties of 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid?
1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,1,3-benzothiadiazol-4-ylmethyl)piperidin-3-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 146144687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).