1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C11H7ClF3N3O2 — CID 135121468

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H7ClF3N3O2/c12-9-2-1-6(4-16-9)5-18-7(10(19)20)3-8(17-18)11(13,14)15/h1-4H,5H2,(H,19,20)
InChIKeyULHLSUHQNGNFEB-UHFFFAOYSA-N
MW305.64 g/mol
LogP2.70
Rot. Bonds3

About 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 135121468) has the molecular formula C11H7ClF3N3O2 and a molecular weight of 305.64 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID135121468
Molecular FormulaC11H7ClF3N3O2
Molecular Weight305.64 g/mol
Exact Mass305.02
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H7ClF3N3O2/c12-9-2-1-6(4-16-9)5-18-7(10(19)20)3-8(17-18)11(13,14)15/h1-4H,5H2,(H,19,20)
InChIKeyULHLSUHQNGNFEB-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 135121468) is 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is ULHLSUHQNGNFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O2/c12-9-2-1-6(4-16-9)5-18-7(10(19)20)3-8(17-18)11(13,14)15/h1-4H,5H2,(H,19,20).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 305.64 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 135121468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).