N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide

C13H13ClFN3O3 — CID 35592974

IUPACN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cnn(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H13ClFN3O3/c1-20-7-13(19)17-10-5-16-18(6-10)8-21-12-3-2-9(15)4-11(12)14/h2-6H,7-8H2,1H3,(H,17,19)
InChIKeyCTXNCBNMWVYNLS-UHFFFAOYSA-N
MW313.72 g/mol
LogP2.30
Rot. Bonds6

About N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide

N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide (PubChem CID 35592974) has the molecular formula C13H13ClFN3O3 and a molecular weight of 313.72 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide
PubChem CID35592974
Molecular FormulaC13H13ClFN3O3
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC NameN-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cnn(COc2ccc(F)cc2Cl)c1
InChIInChI=1S/C13H13ClFN3O3/c1-20-7-13(19)17-10-5-16-18(6-10)8-21-12-3-2-9(15)4-11(12)14/h2-6H,7-8H2,1H3,(H,17,19)
InChIKeyCTXNCBNMWVYNLS-UHFFFAOYSA-N
XLogP2.30
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide (CID 35592974) is N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide is COCC(=O)Nc1cnn(COc2ccc(F)cc2Cl)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide?
The InChIKey is CTXNCBNMWVYNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3/c1-20-7-13(19)17-10-5-16-18(6-10)8-21-12-3-2-9(15)4-11(12)14/h2-6H,7-8H2,1H3,(H,17,19).
What are the key properties of N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide?
N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide has a molecular weight of 313.72 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenoxy)methyl]pyrazol-4-yl]-2-methoxyacetamide is sourced from PubChem (CID 35592974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).