4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid

C13H13ClFN3O2 — CID 19624824

IUPAC4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(NCc2c(F)cccc2Cl)c(C(=O)O)n1
InChIInChI=1S/C13H13ClFN3O2/c1-2-18-7-11(12(17-18)13(19)20)16-6-8-9(14)4-3-5-10(8)15/h3-5,7,16H,2,6H2,1H3,(H,19,20)
InChIKeyTWOACDCTIZCAPO-UHFFFAOYSA-N
MW297.72 g/mol
LogP3.01
Rot. Bonds5

About 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid

4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid (PubChem CID 19624824) has the molecular formula C13H13ClFN3O2 and a molecular weight of 297.72 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid
PubChem CID19624824
Molecular FormulaC13H13ClFN3O2
Molecular Weight297.72 g/mol
Exact Mass297.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1cc(NCc2c(F)cccc2Cl)c(C(=O)O)n1
InChIInChI=1S/C13H13ClFN3O2/c1-2-18-7-11(12(17-18)13(19)20)16-6-8-9(14)4-3-5-10(8)15/h3-5,7,16H,2,6H2,1H3,(H,19,20)
InChIKeyTWOACDCTIZCAPO-UHFFFAOYSA-N
XLogP3.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid (CID 19624824) is 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid is CCn1cc(NCc2c(F)cccc2Cl)c(C(=O)O)n1.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid?
The InChIKey is TWOACDCTIZCAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O2/c1-2-18-7-11(12(17-18)13(19)20)16-6-8-9(14)4-3-5-10(8)15/h3-5,7,16H,2,6H2,1H3,(H,19,20).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid?
4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 297.72 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19624824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).