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

C12H15N3O — CID 17389921

IUPAC4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2CCN)cc1
InChIInChI=1S/C12H15N3O/c1-8-2-4-9(5-3-8)11-10(6-7-13)12(16)15-14-11/h2-5H,6-7,13H2,1H3,(H2,14,15,16)
InChIKeyUBFQKINKAGXTSW-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.18
Rot. Bonds3

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

4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 17389921) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
PubChem CID17389921
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
SMILESCc1ccc(-c2[nH][nH]c(=O)c2CCN)cc1
InChIInChI=1S/C12H15N3O/c1-8-2-4-9(5-3-8)11-10(6-7-13)12(16)15-14-11/h2-5H,6-7,13H2,1H3,(H2,14,15,16)
InChIKeyUBFQKINKAGXTSW-UHFFFAOYSA-N
XLogP1.18
TPSA74.67 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Pivalylbenzhydrazine
CID 9375
3-Phenyl-1H-pyrazol-5-ol
CID 594763
3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 1202215
1-Benzoyl-2-isopropylhydrazine
CID 18869
3-(4-Isobutylphenyl)-1H-pyrazol-5-ol
CID 599736
3-(2,4-Dimethylphenyl)-1H-pyrazol-5-ol
CID 604735
5-(4-Cyclohexylphenyl)-1,2-dihydropyrazol-3-one
CID 713719
Acetic acid, 2-(alpha-methylbenzyl)hydrazide
CID 19875
benzoic acid N'-propylhydrazide
CID 22955337
6-(4-Methylphenyl)-1,2-dihydropyridazine-3,4-dione
CID 390366
5-Phenethyl-2H-pyrazol-3-ol
CID 1518883
4-Benzyl-1,2-dihydro-5-methyl-3H-pyrazol-3-one
CID 6922806

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 17389921) is 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2CCN)cc1.
What is the InChIKey of 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is UBFQKINKAGXTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-8-2-4-9(5-3-8)11-10(6-7-13)12(16)15-14-11/h2-5H,6-7,13H2,1H3,(H2,14,15,16).
What are the key properties of 4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?
4-(2-aminoethyl)-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 217.27 g/mol, XLogP of 1.18, 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-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 17389921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).