[2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone

C13H15N3O — CID 116577364

IUPAC[2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2ccccc2CCN)cn1
InChIInChI=1S/C13H15N3O/c1-16-9-11(8-15-16)13(17)12-5-3-2-4-10(12)6-7-14/h2-5,8-9H,6-7,14H2,1H3
InChIKeyUZONDGIDLCFHMP-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.15
Rot. Bonds4

About [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone

[2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 116577364) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone
PubChem CID116577364
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name[2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)c2ccccc2CCN)cn1
InChIInChI=1S/C13H15N3O/c1-16-9-11(8-15-16)13(17)12-5-3-2-4-10(12)6-7-14/h2-5,8-9H,6-7,14H2,1H3
InChIKeyUZONDGIDLCFHMP-UHFFFAOYSA-N
XLogP1.15
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone (CID 116577364) is [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)c2ccccc2CCN)cn1.
What is the InChIKey of [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is UZONDGIDLCFHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16-9-11(8-15-16)13(17)12-5-3-2-4-10(12)6-7-14/h2-5,8-9H,6-7,14H2,1H3.
What are the key properties of [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone?
[2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 229.28 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)phenyl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 116577364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).