2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

C16H15ClF3N3O3 — CID 139389139

IUPAC2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILES[2H]C([2H])(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C([2H])([2H])C1(C(F)(F)F)CC1
InChIInChI=1S/C16H15ClF3N3O3/c17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/h2-4,8H,1,5-7,9H2,(H,24,25)/i1D2,5D2
InChIKeyRNELFFBKAQUCEK-QEOHIWEKSA-N
MW393.79 g/mol
LogP4.12
Rot. Bonds7

About 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 139389139) has the molecular formula C16H15ClF3N3O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID139389139
Molecular FormulaC16H15ClF3N3O3
Molecular Weight393.79 g/mol
Exact Mass393.10
IUPAC Name2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILES[2H]C([2H])(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C([2H])([2H])C1(C(F)(F)F)CC1
InChIInChI=1S/C16H15ClF3N3O3/c17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/h2-4,8H,1,5-7,9H2,(H,24,25)/i1D2,5D2
InChIKeyRNELFFBKAQUCEK-QEOHIWEKSA-N
XLogP4.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 54.12
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-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 139389139) is 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is [2H]C([2H])(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)C([2H])([2H])C1(C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RNELFFBKAQUCEK-QEOHIWEKSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3/c17-13-10(14(24)25)2-3-11(21-13)23-8-4-12(22-23)26-9-1-5-15(6-7-15)16(18,19)20/h2-4,8H,1,5-7,9H2,(H,24,25)/i1D2,5D2.
What are the key properties of 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 393.79 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[2,2,3,3-tetradeuterio-3-[1-(trifluoromethyl)cyclopropyl]propoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 139389139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).