methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate

C12H12FN3O2 — CID 117375479

IUPACmethyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cc(N)n[nH]2)cc(F)c1C
InChIInChI=1S/C12H12FN3O2/c1-6-8(12(17)18-2)3-7(4-9(6)13)10-5-11(14)16-15-10/h3-5H,1-2H3,(H3,14,15,16)
InChIKeyDWUYVECSZSEGOD-UHFFFAOYSA-N
MW249.25 g/mol
LogP1.89
Rot. Bonds2

About methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate

methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate (PubChem CID 117375479) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate
PubChem CID117375479
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Namemethyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(-c2cc(N)n[nH]2)cc(F)c1C
InChIInChI=1S/C12H12FN3O2/c1-6-8(12(17)18-2)3-7(4-9(6)13)10-5-11(14)16-15-10/h3-5H,1-2H3,(H3,14,15,16)
InChIKeyDWUYVECSZSEGOD-UHFFFAOYSA-N
XLogP1.89
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
5-(3,4,5-trifluorophenyl)-1H-pyrazol-3-amine
CID 63186082
methyl 5-(3-amino-1H-pyrazol-5-yl)-4-hydroxy-2-methoxybenzoate
CID 137004785
methyl 3-fluoro-5-(1-hydroxy-2-methoxy-2-oxoethyl)-2-methylbenzoate
CID 117393527
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
3-(3,4-difluoro-5-methoxycarbonylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117453271
5-(2-fluoro-6-methylsulfonylphenyl)-1H-pyrazol-3-amine
CID 117390822
5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-amine
CID 18526074
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
methyl 2-fluoro-4-(1H-pyrazol-5-yl)benzoate
CID 165486349

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate?
The IUPAC name of methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate (CID 117375479) is methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate is COC(=O)c1cc(-c2cc(N)n[nH]2)cc(F)c1C.
What is the InChIKey of methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate?
The InChIKey is DWUYVECSZSEGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-6-8(12(17)18-2)3-7(4-9(6)13)10-5-11(14)16-15-10/h3-5H,1-2H3,(H3,14,15,16).
What are the key properties of methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate?
methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate has a molecular weight of 249.25 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-amino-1H-pyrazol-5-yl)-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 117375479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).