methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate

C12H21N3O2 — CID 43645065

IUPACmethyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1c(C)n[nH]c1C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-7(2)11(12(16)17-5)13-6-10-8(3)14-15-9(10)4/h7,11,13H,6H2,1-5H3,(H,14,15)/t11-/m0/s1
InChIKeyLZJIPTAZXJZCFK-NSHDSACASA-N
MW239.32 g/mol
LogP1.31
Rot. Bonds5

About methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate (PubChem CID 43645065) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate
PubChem CID43645065
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Namemethyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1c(C)n[nH]c1C)C(C)C
InChIInChI=1S/C12H21N3O2/c1-7(2)11(12(16)17-5)13-6-10-8(3)14-15-9(10)4/h7,11,13H,6H2,1-5H3,(H,14,15)/t11-/m0/s1
InChIKeyLZJIPTAZXJZCFK-NSHDSACASA-N
XLogP1.31
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate (CID 43645065) is methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1c(C)n[nH]c1C)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate?
The InChIKey is LZJIPTAZXJZCFK-NSHDSACASA-N. The full InChI is InChI=1S/C12H21N3O2/c1-7(2)11(12(16)17-5)13-6-10-8(3)14-15-9(10)4/h7,11,13H,6H2,1-5H3,(H,14,15)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate has a molecular weight of 239.32 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 43645065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).