5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one

C7H13N3O — CID 83857034

IUPAC5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one
SMILESCC1C(=O)N(C)N=C1[C@H](C)N
InChIInChI=1S/C7H13N3O/c1-4-6(5(2)8)9-10(3)7(4)11/h4-5H,8H2,1-3H3/t4?,5-/m0/s1
InChIKeyPNCMKDNRYGQZHH-AKGZTFGVSA-N
MW155.20 g/mol
LogP-0.20
Rot. Bonds1

About 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one

5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one (PubChem CID 83857034) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one
PubChem CID83857034
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one
SMILESCC1C(=O)N(C)N=C1[C@H](C)N
InChIInChI=1S/C7H13N3O/c1-4-6(5(2)8)9-10(3)7(4)11/h4-5H,8H2,1-3H3/t4?,5-/m0/s1
InChIKeyPNCMKDNRYGQZHH-AKGZTFGVSA-N
XLogP-0.20
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dimethyl-5-(2-methylsulfanylphenyl)-4H-pyrazol-3-one
CID 118541968
3,4-dimethyl-1-propan-2-ylpyrrolidine-2,5-dione
CID 22957000
1-methyl-5-oxo-3-propan-2-yl-N-prop-2-ynyl-4H-pyrazole-4-carboxamide
CID 75439155
3-[(1R)-1-aminoethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 124571201
(1S,6S)-5-amino-3-methyl-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 98084345
(4R)-2-[(1S)-1-aminoethyl]-4-methyl-4H-1,3-oxazol-5-one
CID 51898066
2-methyl-4-propan-2-yl-4H-pyrazol-3-one
CID 59297112
2,4-dimethyl-5-(3-methylsulfinylphenyl)-4H-pyrazol-3-one
CID 150157425
2,4-dimethyl-4H-pyrazol-3-one
CID 535243
2-butan-2-yl-5-ethyl-4-methyl-4H-pyrazol-3-one
CID 63561100
2-amino-3-(1-methyldiazirin-3-yl)propanoic acid
CID 134364923
2,4,6-trimethyl-1,2,4,5-tetrazinan-3-one
CID 13062847

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one?
The IUPAC name of 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one (CID 83857034) is 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one is CC1C(=O)N(C)N=C1[C@H](C)N.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one?
The InChIKey is PNCMKDNRYGQZHH-AKGZTFGVSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-6(5(2)8)9-10(3)7(4)11/h4-5H,8H2,1-3H3/t4?,5-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one?
5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one has a molecular weight of 155.20 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-2,4-dimethyl-4H-pyrazol-3-one is sourced from PubChem (CID 83857034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).