methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate

C13H12FN3O3 — CID 86669736

IUPACmethyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(F)c1-n1cc(C=O)c(C)n1
InChIInChI=1S/C13H12FN3O3/c1-8-9(7-18)6-17(16-8)12-10(14)4-3-5-11(12)15-13(19)20-2/h3-7H,1-2H3,(H,15,19)
InChIKeyZKRRTJNMCFRJKL-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.31
Rot. Bonds3

About methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate

methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate (PubChem CID 86669736) has the molecular formula C13H12FN3O3 and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate
PubChem CID86669736
Molecular FormulaC13H12FN3O3
Molecular Weight277.26 g/mol
Exact Mass277.09
IUPAC Namemethyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate
SMILESCOC(=O)Nc1cccc(F)c1-n1cc(C=O)c(C)n1
InChIInChI=1S/C13H12FN3O3/c1-8-9(7-18)6-17(16-8)12-10(14)4-3-5-11(12)15-13(19)20-2/h3-7H,1-2H3,(H,15,19)
InChIKeyZKRRTJNMCFRJKL-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate?
The IUPAC name of methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate (CID 86669736) is methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate.
What is the SMILES notation for methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate?
The canonical SMILES for methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate is COC(=O)Nc1cccc(F)c1-n1cc(C=O)c(C)n1.
What is the InChIKey of methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate?
The InChIKey is ZKRRTJNMCFRJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O3/c1-8-9(7-18)6-17(16-8)12-10(14)4-3-5-11(12)15-13(19)20-2/h3-7H,1-2H3,(H,15,19).
What are the key properties of methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate?
methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate has a molecular weight of 277.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-fluoro-2-(4-formyl-3-methylpyrazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 86669736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).