N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine

C13H12FN3O — CID 71851056

IUPACN-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cc3cc(F)ccc3o2)n1
InChIInChI=1S/C13H12FN3O/c1-17-5-4-13(16-17)15-8-11-7-9-6-10(14)2-3-12(9)18-11/h2-7H,8H2,1H3,(H,15,16)
InChIKeyAIUOLYGLLRLZQK-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.92
Rot. Bonds3

About N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine

N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine (PubChem CID 71851056) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine
PubChem CID71851056
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC NameN-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine
SMILESCn1ccc(NCc2cc3cc(F)ccc3o2)n1
InChIInChI=1S/C13H12FN3O/c1-17-5-4-13(16-17)15-8-11-7-9-6-10(14)2-3-12(9)18-11/h2-7H,8H2,1H3,(H,15,16)
InChIKeyAIUOLYGLLRLZQK-UHFFFAOYSA-N
XLogP2.92
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine?
The IUPAC name of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine (CID 71851056) is N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine is Cn1ccc(NCc2cc3cc(F)ccc3o2)n1.
What is the InChIKey of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine?
The InChIKey is AIUOLYGLLRLZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-17-5-4-13(16-17)15-8-11-7-9-6-10(14)2-3-12(9)18-11/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine?
N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine has a molecular weight of 245.26 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-1-benzofuran-2-yl)methyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 71851056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).