methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate

C13H12FN3O3 — CID 19342323

IUPACmethyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(F)cc2)cnn1C
InChIInChI=1S/C13H12FN3O3/c1-17-11(13(19)20-2)10(7-15-17)16-12(18)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,16,18)
InChIKeyLTGKHRYQAUQXBS-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.60
Rot. Bonds3

About methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate

methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate (PubChem CID 19342323) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate
PubChem CID19342323
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Namemethyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccc(F)cc2)cnn1C
InChIInChI=1S/C13H12FN3O3/c1-17-11(13(19)20-2)10(7-15-17)16-12(18)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,16,18)
InChIKeyLTGKHRYQAUQXBS-UHFFFAOYSA-N
XLogP1.60
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate (CID 19342323) is methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate is COC(=O)c1c(NC(=O)c2ccc(F)cc2)cnn1C.
What is the InChIKey of methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate?
The InChIKey is LTGKHRYQAUQXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-17-11(13(19)20-2)10(7-15-17)16-12(18)8-3-5-9(14)6-4-8/h3-7H,1-2H3,(H,16,18).
What are the key properties of methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate?
methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate has a molecular weight of 277.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-fluorobenzoyl)amino]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 19342323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).