4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid

C12H20N2O2 — CID 81007921

IUPAC4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid
SMILESCCc1cc(CCC(C)C(=O)O)n(CC)n1
InChIInChI=1S/C12H20N2O2/c1-4-10-8-11(14(5-2)13-10)7-6-9(3)12(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyINYQWHVRQGFCAN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.12
Rot. Bonds6

About 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid

4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid (PubChem CID 81007921) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid
PubChem CID81007921
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid
SMILESCCc1cc(CCC(C)C(=O)O)n(CC)n1
InChIInChI=1S/C12H20N2O2/c1-4-10-8-11(14(5-2)13-10)7-6-9(3)12(15)16/h8-9H,4-7H2,1-3H3,(H,15,16)
InChIKeyINYQWHVRQGFCAN-UHFFFAOYSA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-diethylpyrazol-1-yl)-2-methylpropanoic acid
CID 82693106
1-(1,3-diethylpyrazol-5-yl)-3-methyl-4-(methylamino)butan-2-one
CID 116586963
1-(1,3-diethylpyrazol-5-yl)-3-methoxybutan-2-one
CID 79617483
(2R)-2-(3,5-diethylpyrazol-1-yl)propanoic acid
CID 107427777
1-(1,3-diethylpyrazol-5-yl)-2-methylpentan-1-one
CID 107891320
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
CID 66114468
2-methyl-4-(1-pentan-3-ylpyrazol-3-yl)butanoic acid
CID 81008710
3-amino-2-[(1,3-diethylpyrazol-5-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899899
1,3-diethyl-5-propan-2-ylpyrazole
CID 118564106
4-amino-1-(1,3-diethylpyrazol-5-yl)butan-2-one
CID 116550797
3-(5-ethyl-1-propan-2-ylpyrazol-3-yl)-2-methylpropanoic acid
CID 105482258
1-[1-[(1,3-diethylpyrazol-5-yl)methyl]cyclopropyl]ethanone
CID 106797283

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid?
The IUPAC name of 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid (CID 81007921) is 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid.
What is the SMILES notation for 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid?
The canonical SMILES for 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid is CCc1cc(CCC(C)C(=O)O)n(CC)n1.
What is the InChIKey of 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid?
The InChIKey is INYQWHVRQGFCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-4-10-8-11(14(5-2)13-10)7-6-9(3)12(15)16/h8-9H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid?
4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diethylpyrazol-5-yl)-2-methylbutanoic acid is sourced from PubChem (CID 81007921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).