methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate

C11H18N2O2 — CID 146474722

IUPACmethyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)CCc1cnn(C)c1C
InChIInChI=1S/C11H18N2O2/c1-8(11(14)15-4)5-6-10-7-12-13(3)9(10)2/h7-8H,5-6H2,1-4H3
InChIKeyYKCBDJBXHDMZHQ-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.47
Rot. Bonds4

About methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate

methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate (PubChem CID 146474722) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate
PubChem CID146474722
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Namemethyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate
SMILESCOC(=O)C(C)CCc1cnn(C)c1C
InChIInChI=1S/C11H18N2O2/c1-8(11(14)15-4)5-6-10-7-12-13(3)9(10)2/h7-8H,5-6H2,1-4H3
InChIKeyYKCBDJBXHDMZHQ-UHFFFAOYSA-N
XLogP1.47
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79583522
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropanamide
CID 106044659
methyl 3-[(1,5-dimethylpyrazole-4-carbonyl)-methylamino]-2-methylpropanoate
CID 55008401
N-[2-(1,5-dimethylpyrazol-4-yl)ethyl]propan-2-amine
CID 79596541
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropanoic acid
CID 106035596
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 106044826
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentanoic acid
CID 79579169
1-[(1,5-dimethylpyrazol-4-yl)methylamino]ethanol
CID 155693973
methyl 3-(1,5-dimethylpyrazol-4-yl)-2,3-dihydroxypropanoate
CID 171865435
N-(2-aminoethyl)-N'-[(1,5-dimethylpyrazol-4-yl)methyl]oxamide
CID 106033656
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-methyl-2-sulfanylbutanamide
CID 106040607

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate?
The IUPAC name of methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate (CID 146474722) is methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate.
What is the SMILES notation for methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate?
The canonical SMILES for methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate is COC(=O)C(C)CCc1cnn(C)c1C.
What is the InChIKey of methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate?
The InChIKey is YKCBDJBXHDMZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8(11(14)15-4)5-6-10-7-12-13(3)9(10)2/h7-8H,5-6H2,1-4H3.
What are the key properties of methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate?
methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate has a molecular weight of 210.28 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,5-dimethylpyrazol-4-yl)-2-methylbutanoate is sourced from PubChem (CID 146474722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).