5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one

C10H19N3O — CID 83856981

IUPAC5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1c([C@H](N)CC(C)C)[nH]n(C)c1=O
InChIInChI=1S/C10H19N3O/c1-6(2)5-8(11)9-7(3)10(14)13(4)12-9/h6,8,12H,5,11H2,1-4H3/t8-/m1/s1
InChIKeyBFQGMBHKKBBOOL-MRVPVSSYSA-N
MW197.28 g/mol
LogP1.07
Rot. Bonds3

About 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one

5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one (PubChem CID 83856981) has the molecular formula C10H19N3O and a molecular weight of 197.28 g/mol. Its IUPAC name is 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one
PubChem CID83856981
Molecular FormulaC10H19N3O
Molecular Weight197.28 g/mol
Exact Mass197.15
IUPAC Name5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one
SMILESCc1c([C@H](N)CC(C)C)[nH]n(C)c1=O
InChIInChI=1S/C10H19N3O/c1-6(2)5-8(11)9-7(3)10(14)13(4)12-9/h6,8,12H,5,11H2,1-4H3/t8-/m1/s1
InChIKeyBFQGMBHKKBBOOL-MRVPVSSYSA-N
XLogP1.07
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one?
The IUPAC name of 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one (CID 83856981) is 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one is Cc1c([C@H](N)CC(C)C)[nH]n(C)c1=O.
What is the InChIKey of 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one?
The InChIKey is BFQGMBHKKBBOOL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H19N3O/c1-6(2)5-8(11)9-7(3)10(14)13(4)12-9/h6,8,12H,5,11H2,1-4H3/t8-/m1/s1.
What are the key properties of 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one?
5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one has a molecular weight of 197.28 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-amino-3-methylbutyl]-2,4-dimethyl-1H-pyrazol-3-one is sourced from PubChem (CID 83856981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).