2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate

C12H20N2O2 — CID 134460631

IUPAC2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCn1nc(C)cc1C
InChIInChI=1S/C12H20N2O2/c1-5-9(2)12(15)16-7-6-14-11(4)8-10(3)13-14/h8-9H,5-7H2,1-4H3
InChIKeyIZJBZRYCCVZWDS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.09
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate

2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate (PubChem CID 134460631) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate
PubChem CID134460631
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCn1nc(C)cc1C
InChIInChI=1S/C12H20N2O2/c1-5-9(2)12(15)16-7-6-14-11(4)8-10(3)13-14/h8-9H,5-7H2,1-4H3
InChIKeyIZJBZRYCCVZWDS-UHFFFAOYSA-N
XLogP2.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate
CID 126764031
ethyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-2-methylpropanoate
CID 114536496
methyl 3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoate
CID 43538173
1-(2-ethoxyethyl)-3,5-dimethylpyrazole
CID 15154386
(2S)-N-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-2-methylbutanamide
CID 94185912
3-(3,5-dimethylpyrazol-1-yl)-N-(2-methoxyethoxy)propanamide
CID 79675653
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
CID 845395
methyl 2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]propanoate
CID 60727791
2-(3,5-dimethylpyrazol-1-yl)ethyl 1,3-dimethylpyrazolo[5,4-b]pyridine-6-carboxylate
CID 75441860
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
ethyl 2-[2-(3,5-dimethylpyrazol-1-yl)ethylamino]acetate
CID 129359467
2-(3,5-dimethylpyrazol-1-yl)ethyl 3-ethyl-4-oxophthalazine-1-carboxylate
CID 47069500

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate (CID 134460631) is 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate is CCC(C)C(=O)OCCn1nc(C)cc1C.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate?
The InChIKey is IZJBZRYCCVZWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-9(2)12(15)16-7-6-14-11(4)8-10(3)13-14/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate?
2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate has a molecular weight of 224.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)ethyl 2-methylbutanoate is sourced from PubChem (CID 134460631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).