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

C13H21N3O3 — CID 43405566

IUPACmethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1c(C)n[nH]c1C)C(C)C
InChIInChI=1S/C13H21N3O3/c1-7(2)12(13(18)19-5)14-11(17)6-10-8(3)15-16-9(10)4/h7,12H,6H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyVKTJRXOSCIZYFT-UHFFFAOYSA-N
MW267.33 g/mol
LogP0.88
Rot. Bonds5

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

methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 43405566) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate
PubChem CID43405566
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Cc1c(C)n[nH]c1C)C(C)C
InChIInChI=1S/C13H21N3O3/c1-7(2)12(13(18)19-5)14-11(17)6-10-8(3)15-16-9(10)4/h7,12H,6H2,1-5H3,(H,14,17)(H,15,16)
InChIKeyVKTJRXOSCIZYFT-UHFFFAOYSA-N
XLogP0.88
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate (CID 43405566) is methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)Cc1c(C)n[nH]c1C)C(C)C.
What is the InChIKey of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is VKTJRXOSCIZYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-7(2)12(13(18)19-5)14-11(17)6-10-8(3)15-16-9(10)4/h7,12H,6H2,1-5H3,(H,14,17)(H,15,16).
What are the key properties of methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 267.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43405566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).