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

C14H11ClF3N3O3 — CID 134393498

IUPAC2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C14H11ClF3N3O3/c15-11-8(12(22)23)1-2-9(19-11)21-6-3-10(20-21)24-7-13(4-5-13)14(16,17)18/h1-3,6H,4-5,7H2,(H,22,23)
InChIKeyMNKYPDHXMLNNNL-UHFFFAOYSA-N
MW361.71 g/mol
LogP3.34
Rot. Bonds5

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

2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 134393498) has the molecular formula C14H11ClF3N3O3 and a molecular weight of 361.71 g/mol. Its IUPAC name is 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID134393498
Molecular FormulaC14H11ClF3N3O3
Molecular Weight361.71 g/mol
Exact Mass361.04
IUPAC Name2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C14H11ClF3N3O3/c15-11-8(12(22)23)1-2-9(19-11)21-6-3-10(20-21)24-7-13(4-5-13)14(16,17)18/h1-3,6H,4-5,7H2,(H,22,23)
InChIKeyMNKYPDHXMLNNNL-UHFFFAOYSA-N
XLogP3.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.71
LogP ≤ 53.34
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-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 134393498) is 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-n2ccc(OCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is MNKYPDHXMLNNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3O3/c15-11-8(12(22)23)1-2-9(19-11)21-6-3-10(20-21)24-7-13(4-5-13)14(16,17)18/h1-3,6H,4-5,7H2,(H,22,23).
What are the key properties of 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 361.71 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134393498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).