5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one

C11H13N3O — CID 112710465

IUPAC5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one
SMILESN[C@@H](Cc1ccccc1)c1cc(=O)[nH][nH]1
InChIInChI=1S/C11H13N3O/c12-9(10-7-11(15)14-13-10)6-8-4-2-1-3-5-8/h1-5,7,9H,6,12H2,(H2,13,14,15)/t9-/m0/s1
InChIKeyKFYAYAKXXJWURX-VIFPVBQESA-N
MW203.25 g/mol
LogP0.95
Rot. Bonds3

About 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one

5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one (PubChem CID 112710465) has the molecular formula C11H13N3O and a molecular weight of 203.25 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one
PubChem CID112710465
Molecular FormulaC11H13N3O
Molecular Weight203.25 g/mol
Exact Mass203.11
IUPAC Name5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one
SMILESN[C@@H](Cc1ccccc1)c1cc(=O)[nH][nH]1
InChIInChI=1S/C11H13N3O/c12-9(10-7-11(15)14-13-10)6-8-4-2-1-3-5-8/h1-5,7,9H,6,12H2,(H2,13,14,15)/t9-/m0/s1
InChIKeyKFYAYAKXXJWURX-VIFPVBQESA-N
XLogP0.95
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 ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60917697
1-(3-fluorophenyl)-2-phenylethanamine
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CID 116543879
2-phenylethane-1,1-diamine;dihydrochloride
CID 90190453
5-(1-amino-2-phenylethyl)-7-fluoro-3,3-dimethyl-1H-indol-2-one
CID 82173640
6-(1-amino-2-phenylethyl)-8-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 82174036
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
1-(4-chloro-3-fluorophenyl)-2-phenylethanamine
CID 107988729
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
1-(4-fluoro-2-methylphenyl)-2-phenylethanamine
CID 62790331
1-(3-chloro-4-methylphenyl)-2-phenylethanamine
CID 55162176
1-(4-methylsulfanylphenyl)-2-phenylethanamine
CID 79217379

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one (CID 112710465) is 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one is N[C@@H](Cc1ccccc1)c1cc(=O)[nH][nH]1.
What is the InChIKey of 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one?
The InChIKey is KFYAYAKXXJWURX-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13N3O/c12-9(10-7-11(15)14-13-10)6-8-4-2-1-3-5-8/h1-5,7,9H,6,12H2,(H2,13,14,15)/t9-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one?
5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one has a molecular weight of 203.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2-phenylethyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 112710465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).