(2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one

C10H17N3O — CID 82400233

IUPAC(2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one
SMILESCc1cnn(C)c1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H17N3O/c1-6(2)8(11)10(14)9-7(3)5-12-13(9)4/h5-6,8H,11H2,1-4H3/t8-/m0/s1
InChIKeyMSQBBZKHEMCRQT-QMMMGPOBSA-N
MW195.27 g/mol
LogP0.89
Rot. Bonds3

About (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one

(2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one (PubChem CID 82400233) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one
PubChem CID82400233
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name(2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one
SMILESCc1cnn(C)c1C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C10H17N3O/c1-6(2)8(11)10(14)9-7(3)5-12-13(9)4/h5-6,8H,11H2,1-4H3/t8-/m0/s1
InChIKeyMSQBBZKHEMCRQT-QMMMGPOBSA-N
XLogP0.89
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one (CID 82400233) is (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one is Cc1cnn(C)c1C(=O)[C@@H](N)C(C)C.
What is the InChIKey of (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one?
The InChIKey is MSQBBZKHEMCRQT-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17N3O/c1-6(2)8(11)10(14)9-7(3)5-12-13(9)4/h5-6,8H,11H2,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one?
(2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one has a molecular weight of 195.27 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(1,4-dimethylpyrazol-5-yl)-3-methylbutan-1-one is sourced from PubChem (CID 82400233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).