4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide

C13H13BrFN3O2 — CID 75538002

IUPAC4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1c(Br)c(C(=O)NCc2ccccc2F)nn1C
InChIInChI=1S/C13H13BrFN3O2/c1-18-13(20-2)10(14)11(17-18)12(19)16-7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeySPZFSJWMNAYPSG-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.26
Rot. Bonds4

About 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide

4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide (PubChem CID 75538002) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide
PubChem CID75538002
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC Name4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide
SMILESCOc1c(Br)c(C(=O)NCc2ccccc2F)nn1C
InChIInChI=1S/C13H13BrFN3O2/c1-18-13(20-2)10(14)11(17-18)12(19)16-7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H,16,19)
InChIKeySPZFSJWMNAYPSG-UHFFFAOYSA-N
XLogP2.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide (CID 75538002) is 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide is COc1c(Br)c(C(=O)NCc2ccccc2F)nn1C.
What is the InChIKey of 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
The InChIKey is SPZFSJWMNAYPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c1-18-13(20-2)10(14)11(17-18)12(19)16-7-8-5-3-4-6-9(8)15/h3-6H,7H2,1-2H3,(H,16,19).
What are the key properties of 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide has a molecular weight of 342.17 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-fluorophenyl)methyl]-5-methoxy-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 75538002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).