1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid

C12H7ClF3N7O2 — CID 67289880

About 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid (PubChem CID 67289880) has the molecular formula C12H7ClF3N7O2 and a molecular weight of 373.68 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
• PubChem CID: 67289880
• Molecular Formula: C12H7ClF3N7O2
• Molecular Weight: 373.68 g/mol
• Exact Mass: 373.03
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
• SMILES: O=C(O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C12H7ClF3N7O2/c13-7-2-1-3-17-9(7)23-8(10(24)25)4-6(19-23)5-22-20-11(18-21-22)12(14,15)16/h1-4H,5H2,(H,24,25)
• InChIKey: VRJIBCBHABNTRG-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.68
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid (CID 67289880) is 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

The InChIKey is VRJIBCBHABNTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N7O2/c13-7-2-1-3-17-9(7)23-8(10(24)25)4-6(19-23)5-22-20-11(18-21-22)12(14,15)16/h1-4H,5H2,(H,24,25).

What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid?

1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 373.68 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 67289880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).