1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine

C13H13N3O — CID 80703408

IUPAC1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine
SMILESCc1cnn(Cc2coc3ccccc23)c1N
InChIInChI=1S/C13H13N3O/c1-9-6-15-16(13(9)14)7-10-8-17-12-5-3-2-4-11(10)12/h2-6,8H,7,14H2,1H3
InChIKeyMUCIVRLTVRGWLJ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.57
Rot. Bonds2

About 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine

1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine (PubChem CID 80703408) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine.

Molecular Properties

Compound Name1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine
PubChem CID80703408
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine
SMILESCc1cnn(Cc2coc3ccccc23)c1N
InChIInChI=1S/C13H13N3O/c1-9-6-15-16(13(9)14)7-10-8-17-12-5-3-2-4-11(10)12/h2-6,8H,7,14H2,1H3
InChIKeyMUCIVRLTVRGWLJ-UHFFFAOYSA-N
XLogP2.57
TPSA56.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine?
The IUPAC name of 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine (CID 80703408) is 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine.
What is the SMILES notation for 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine?
The canonical SMILES for 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine is Cc1cnn(Cc2coc3ccccc23)c1N.
What is the InChIKey of 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine?
The InChIKey is MUCIVRLTVRGWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-6-15-16(13(9)14)7-10-8-17-12-5-3-2-4-11(10)12/h2-6,8H,7,14H2,1H3.
What are the key properties of 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine?
1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine has a molecular weight of 227.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-ylmethyl)-4-methylpyrazol-5-amine is sourced from PubChem (CID 80703408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).