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

C12H7ClF3N7O2 — CID 67289880

IUPAC1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=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)
InChIKeyVRJIBCBHABNTRG-UHFFFAOYSA-N
MW373.68 g/mol
LogP1.67
Rot. Bonds4

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 Name1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
PubChem CID67289880
Molecular FormulaC12H7ClF3N7O2
Molecular Weight373.68 g/mol
Exact Mass373.03
IUPAC Name1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=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)
InChIKeyVRJIBCBHABNTRG-UHFFFAOYSA-N
XLogP1.67
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.68
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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).