1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

C16H17N5O2S — CID 56915101

IUPAC1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(n2cccn2)CCN(Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C16H17N5O2S/c22-15(23)16(21-7-1-6-17-21)4-8-20(9-5-16)11-12-2-3-13-14(10-12)19-24-18-13/h1-3,6-7,10H,4-5,8-9,11H2,(H,22,23)
InChIKeyCACJVGPGDXEXJL-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.96
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid

1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (PubChem CID 56915101) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
PubChem CID56915101
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC Name1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid
SMILESO=C(O)C1(n2cccn2)CCN(Cc2ccc3nsnc3c2)CC1
InChIInChI=1S/C16H17N5O2S/c22-15(23)16(21-7-1-6-17-21)4-8-20(9-5-16)11-12-2-3-13-14(10-12)19-24-18-13/h1-3,6-7,10H,4-5,8-9,11H2,(H,22,23)
InChIKeyCACJVGPGDXEXJL-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid (CID 56915101) is 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is O=C(O)C1(n2cccn2)CCN(Cc2ccc3nsnc3c2)CC1.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
The InChIKey is CACJVGPGDXEXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2S/c22-15(23)16(21-7-1-6-17-21)4-8-20(9-5-16)11-12-2-3-13-14(10-12)19-24-18-13/h1-3,6-7,10H,4-5,8-9,11H2,(H,22,23).
What are the key properties of 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid?
1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid has a molecular weight of 343.41 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-pyrazol-1-ylpiperidine-4-carboxylic acid is sourced from PubChem (CID 56915101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).