methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate

C12H12FN3O2 — CID 69013734

IUPACmethyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(F)cc2)cnn1C
InChIInChI=1S/C12H12FN3O2/c1-16-11(12(17)18-2)10(7-14-16)15-9-5-3-8(13)4-6-9/h3-7,15H,1-2H3
InChIKeyLYSFKLQPPWTXMB-UHFFFAOYSA-N
MW249.25 g/mol
LogP2.09
Rot. Bonds3

About methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate

methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate (PubChem CID 69013734) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate
PubChem CID69013734
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Namemethyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Nc2ccc(F)cc2)cnn1C
InChIInChI=1S/C12H12FN3O2/c1-16-11(12(17)18-2)10(7-14-16)15-9-5-3-8(13)4-6-9/h3-7,15H,1-2H3
InChIKeyLYSFKLQPPWTXMB-UHFFFAOYSA-N
XLogP2.09
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate (CID 69013734) is methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate is COC(=O)c1c(Nc2ccc(F)cc2)cnn1C.
What is the InChIKey of methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate?
The InChIKey is LYSFKLQPPWTXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c1-16-11(12(17)18-2)10(7-14-16)15-9-5-3-8(13)4-6-9/h3-7,15H,1-2H3.
What are the key properties of methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate?
methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate has a molecular weight of 249.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoroanilino)-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 69013734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).