2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid

C13H11ClFN3O4 — CID 99599043

IUPAC2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3O4/c14-9-5-8(1-2-10(9)15)22-7-12(19)16-11-3-4-18(17-11)6-13(20)21/h1-5H,6-7H2,(H,20,21)(H,16,17,19)
InChIKeyKZUYDUABPMUAOE-UHFFFAOYSA-N
MW327.70 g/mol
LogP1.78
Rot. Bonds6

About 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid

2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid (PubChem CID 99599043) has the molecular formula C13H11ClFN3O4 and a molecular weight of 327.70 g/mol. Its IUPAC name is 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
PubChem CID99599043
Molecular FormulaC13H11ClFN3O4
Molecular Weight327.70 g/mol
Exact Mass327.04
IUPAC Name2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1ccc(NC(=O)COc2ccc(F)c(Cl)c2)n1
InChIInChI=1S/C13H11ClFN3O4/c14-9-5-8(1-2-10(9)15)22-7-12(19)16-11-3-4-18(17-11)6-13(20)21/h1-5H,6-7H2,(H,20,21)(H,16,17,19)
InChIKeyKZUYDUABPMUAOE-UHFFFAOYSA-N
XLogP1.78
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.70
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19283650
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 19285589
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]benzoic acid
CID 11438700
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268794
N-(2-amino-5-chlorophenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 63878984
1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carboxylic acid
CID 7017307
4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]benzamide
CID 2559686
N-(4-bromo-2-fluorophenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 4270758
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19268791
2-(3-chloro-4-fluorophenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 42033743
N-(2-chloro-4,6-dimethylphenyl)-2-(3-chloro-4-fluorophenoxy)acetamide
CID 2534815
2-(3-chloro-4-fluorophenoxy)-N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]acetamide
CID 134003332

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid (CID 99599043) is 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc(NC(=O)COc2ccc(F)c(Cl)c2)n1.
What is the InChIKey of 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
The InChIKey is KZUYDUABPMUAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O4/c14-9-5-8(1-2-10(9)15)22-7-12(19)16-11-3-4-18(17-11)6-13(20)21/h1-5H,6-7H2,(H,20,21)(H,16,17,19).
What are the key properties of 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid?
2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid has a molecular weight of 327.70 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 99599043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).