1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid

C15H15ClF2N2O3 — CID 164549684

IUPAC1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)cnn1CCOc1cc(F)cc(F)c1Cl
InChIInChI=1S/C15H15ClF2N2O3/c1-8(2)14-10(15(21)22)7-19-20(14)3-4-23-12-6-9(17)5-11(18)13(12)16/h5-8H,3-4H2,1-2H3,(H,21,22)
InChIKeyVLOUCUWSPGIDMR-UHFFFAOYSA-N
MW344.75 g/mol
LogP3.72
Rot. Bonds6

About 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid

1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid (PubChem CID 164549684) has the molecular formula C15H15ClF2N2O3 and a molecular weight of 344.75 g/mol. Its IUPAC name is 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid
PubChem CID164549684
Molecular FormulaC15H15ClF2N2O3
Molecular Weight344.75 g/mol
Exact Mass344.07
IUPAC Name1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)cnn1CCOc1cc(F)cc(F)c1Cl
InChIInChI=1S/C15H15ClF2N2O3/c1-8(2)14-10(15(21)22)7-19-20(14)3-4-23-12-6-9(17)5-11(18)13(12)16/h5-8H,3-4H2,1-2H3,(H,21,22)
InChIKeyVLOUCUWSPGIDMR-UHFFFAOYSA-N
XLogP3.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid (CID 164549684) is 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid is CC(C)c1c(C(=O)O)cnn1CCOc1cc(F)cc(F)c1Cl.
What is the InChIKey of 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid?
The InChIKey is VLOUCUWSPGIDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF2N2O3/c1-8(2)14-10(15(21)22)7-19-20(14)3-4-23-12-6-9(17)5-11(18)13(12)16/h5-8H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid?
1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid has a molecular weight of 344.75 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-3,5-difluorophenoxy)ethyl]-5-propan-2-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 164549684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).