2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid

C13H9ClF3N3O3 — CID 134393527

IUPAC2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(O[C@@H]3C[C@@H]3C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C13H9ClF3N3O3/c14-11-6(12(21)22)1-2-9(18-11)20-4-3-10(19-20)23-8-5-7(8)13(15,16)17/h1-4,7-8H,5H2,(H,21,22)/t7-,8+/m0/s1
InChIKeyZXPNZTJAXHBHHJ-JGVFFNPUSA-N
MW347.68 g/mol
LogP2.95
Rot. Bonds4

About 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid

2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 134393527) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID134393527
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(O[C@@H]3C[C@@H]3C(F)(F)F)n2)nc1Cl
InChIInChI=1S/C13H9ClF3N3O3/c14-11-6(12(21)22)1-2-9(18-11)20-4-3-10(19-20)23-8-5-7(8)13(15,16)17/h1-4,7-8H,5H2,(H,21,22)/t7-,8+/m0/s1
InChIKeyZXPNZTJAXHBHHJ-JGVFFNPUSA-N
XLogP2.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid (CID 134393527) is 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2ccc(O[C@@H]3C[C@@H]3C(F)(F)F)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is ZXPNZTJAXHBHHJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c14-11-6(12(21)22)1-2-9(18-11)20-4-3-10(19-20)23-8-5-7(8)13(15,16)17/h1-4,7-8H,5H2,(H,21,22)/t7-,8+/m0/s1.
What are the key properties of 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 347.68 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[(1R,2S)-2-(trifluoromethyl)cyclopropyl]oxypyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134393527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).