4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one

C11H13N3O — CID 4715335

IUPAC4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one
SMILESNCCc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C11H13N3O/c12-7-6-9-10(13-14-11(9)15)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H2,13,14,15)
InChIKeyPLMQLLKCHZBBGZ-UHFFFAOYSA-N
MW203.25 g/mol
LogP0.87
Rot. Bonds3

About 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one

4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one (PubChem CID 4715335) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one
PubChem CID4715335
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one
SMILESNCCc1c(-c2ccccc2)[nH][nH]c1=O
InChIInChI=1S/C11H13N3O/c12-7-6-9-10(13-14-11(9)15)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H2,13,14,15)
InChIKeyPLMQLLKCHZBBGZ-UHFFFAOYSA-N
XLogP0.87
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.25
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one (CID 4715335) is 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one is NCCc1c(-c2ccccc2)[nH][nH]c1=O.
What is the InChIKey of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one?
The InChIKey is PLMQLLKCHZBBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c12-7-6-9-10(13-14-11(9)15)8-4-2-1-3-5-8/h1-5H,6-7,12H2,(H2,13,14,15).
What are the key properties of 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one has a molecular weight of 203.25 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-5-phenyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 4715335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).