2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid

C14H16FN3O2 — CID 115990180

IUPAC2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid
SMILESCCc1nn(C)cc1C(Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H16FN3O2/c1-3-12-11(8-18(2)17-12)13(14(19)20)16-10-6-4-5-9(15)7-10/h4-8,13,16H,3H2,1-2H3,(H,19,20)
InChIKeyLIMINOACDZUPLJ-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.36
Rot. Bonds5

About 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid

2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid (PubChem CID 115990180) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid.

Molecular Properties

Compound Name2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid
PubChem CID115990180
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid
SMILESCCc1nn(C)cc1C(Nc1cccc(F)c1)C(=O)O
InChIInChI=1S/C14H16FN3O2/c1-3-12-11(8-18(2)17-12)13(14(19)20)16-10-6-4-5-9(15)7-10/h4-8,13,16H,3H2,1-2H3,(H,19,20)
InChIKeyLIMINOACDZUPLJ-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[[4-(Benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346142
2-[1-[[4-(2,2-Dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071685
2-[3,5-Diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071785
2-Amino-2-(4-pyrazol-1-ylphenyl)acetic acid;hydrochloride
CID 118723771
2-phenyl-2-(1H-pyrazol-1-yl)acetic acid
CID 13047015
(2,4-difluorophenyl){methyl[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}acetic acid
CID 72888119
2-amino-2-(1-benzyl-1H-pyrazol-4-yl)acetic acid
CID 83439226
2-(benzylamino)-2-(1-methyl-1H-pyrazol-5-yl)acetic acid dihydrochloride
CID 121553619
2-{[(tert-butoxy)carbonyl]amino}-2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetic acid
CID 165936437
2-amino-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
CID 77128768
Methyl 2-(2-fluorophenyl)-2-[(1-methylpyrazol-4-yl)amino]acetate
CID 91648168
methyl (2R)-2-[(1-tert-butylpyrazol-4-yl)amino]-2-pyridin-3-ylacetate
CID 97832485

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid?
The IUPAC name of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid (CID 115990180) is 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid.
What is the SMILES notation for 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid?
The canonical SMILES for 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid is CCc1nn(C)cc1C(Nc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid?
The InChIKey is LIMINOACDZUPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-12-11(8-18(2)17-12)13(14(19)20)16-10-6-4-5-9(15)7-10/h4-8,13,16H,3H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid?
2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid has a molecular weight of 277.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(3-fluoroanilino)acetic acid is sourced from PubChem (CID 115990180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).