1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

C11H7ClF3N3O3 — CID 21113385

IUPAC1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C11H7ClF3N3O3/c12-6-2-1-3-16-9(6)18-7(10(19)20)4-8(17-18)21-5-11(13,14)15/h1-4H,5H2,(H,19,20)
InChIKeySPDRQZVZBWNQDX-UHFFFAOYSA-N
MW321.64 g/mol
LogP2.56
Rot. Bonds4

About 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (PubChem CID 21113385) has the molecular formula C11H7ClF3N3O3 and a molecular weight of 321.64 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
PubChem CID21113385
Molecular FormulaC11H7ClF3N3O3
Molecular Weight321.64 g/mol
Exact Mass321.01
IUPAC Name1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C11H7ClF3N3O3/c12-6-2-1-3-16-9(6)18-7(10(19)20)4-8(17-18)21-5-11(13,14)15/h1-4H,5H2,(H,19,20)
InChIKeySPDRQZVZBWNQDX-UHFFFAOYSA-N
XLogP2.56
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.64
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
CID 90391350
2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
CID 58157408
1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
methyl 5-chloro-2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-3-methylbenzoate
CID 71467413
N-(4-chloro-2-methyl-6-methylsulfinylphenyl)-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 139400973
N-[4-chloro-2-methyl-6-(2-methylpropylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 71467304
N-[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxamide
CID 11613439
3-(2-bromoethoxy)-1-(3-chloro-2-pyridinyl)pyrazole-5-carbonyl chloride
CID 141357210
[2-[[1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carbonyl]amino]-5-cyano-3-methylphenyl]-methylcarbamic acid
CID 122526089
1-(3-chloro-2-pyridinyl)-3-(nitrosomethyl)pyrazole-5-carboxylic acid
CID 123366023
1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
CID 67289880
1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
CID 141425381

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid (CID 21113385) is 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is O=C(O)c1cc(OCC(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
The InChIKey is SPDRQZVZBWNQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3N3O3/c12-6-2-1-3-16-9(6)18-7(10(19)20)4-8(17-18)21-5-11(13,14)15/h1-4H,5H2,(H,19,20).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid has a molecular weight of 321.64 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid is sourced from PubChem (CID 21113385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).