1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid

C13H8ClF3N6O2 — CID 58507435

IUPAC1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C13H8ClF3N6O2/c14-8-2-1-3-18-11(8)23-9(12(24)25)4-7(20-23)5-22-6-10(19-21-22)13(15,16)17/h1-4,6H,5H2,(H,24,25)
InChIKeyQBJSCQTYUVUNGK-UHFFFAOYSA-N
MW372.69 g/mol
LogP2.28
Rot. Bonds4

About 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid (PubChem CID 58507435) has the molecular formula C13H8ClF3N6O2 and a molecular weight of 372.69 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid
PubChem CID58507435
Molecular FormulaC13H8ClF3N6O2
Molecular Weight372.69 g/mol
Exact Mass372.03
IUPAC Name1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C13H8ClF3N6O2/c14-8-2-1-3-18-11(8)23-9(12(24)25)4-7(20-23)5-22-6-10(19-21-22)13(15,16)17/h1-4,6H,5H2,(H,24,25)
InChIKeyQBJSCQTYUVUNGK-UHFFFAOYSA-N
XLogP2.28
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.69
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid (CID 58507435) is 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is QBJSCQTYUVUNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N6O2/c14-8-2-1-3-18-11(8)23-9(12(24)25)4-7(20-23)5-22-6-10(19-21-22)13(15,16)17/h1-4,6H,5H2,(H,24,25).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 372.69 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 58507435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).