3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid

C11H18N2O3 — CID 116799986

IUPAC3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid
SMILESCCCn1cc(OC(C(=O)O)C(C)C)cn1
InChIInChI=1S/C11H18N2O3/c1-4-5-13-7-9(6-12-13)16-10(8(2)3)11(14)15/h6-8,10H,4-5H2,1-3H3,(H,14,15)
InChIKeyAGYUPVMDRFCDHZ-UHFFFAOYSA-N
MW226.28 g/mol
LogP1.78
Rot. Bonds6

About 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid

3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid (PubChem CID 116799986) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid
PubChem CID116799986
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid
SMILESCCCn1cc(OC(C(=O)O)C(C)C)cn1
InChIInChI=1S/C11H18N2O3/c1-4-5-13-7-9(6-12-13)16-10(8(2)3)11(14)15/h6-8,10H,4-5H2,1-3H3,(H,14,15)
InChIKeyAGYUPVMDRFCDHZ-UHFFFAOYSA-N
XLogP1.78
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-propylpyrazol-4-yl)oxybutanamide
CID 116804832
N-butan-2-yl-2-(1-propylpyrazol-4-yl)oxypropanamide
CID 116804928
4-(1-propylpyrazol-4-yl)oxypentanehydrazide
CID 116804100
(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid
CID 116799960
4-propoxy-1-propylpyrazole
CID 116805185
N-(2-methylpropyl)-2-(1-propylpyrazol-4-yl)oxyacetamide
CID 116804964
2-chloro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116803992
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
N-ethyl-3-methoxy-2-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 103229075
4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole
CID 116800925
4-(1-propylpyrazol-4-yl)oxythiophene-2-carboxylic acid
CID 116801908
1-[5-(1-propylpyrazol-4-yl)oxy-2-pyridinyl]propan-1-one
CID 116801615

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid?
The IUPAC name of 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid (CID 116799986) is 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid.
What is the SMILES notation for 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid?
The canonical SMILES for 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid is CCCn1cc(OC(C(=O)O)C(C)C)cn1.
What is the InChIKey of 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid?
The InChIKey is AGYUPVMDRFCDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-5-13-7-9(6-12-13)16-10(8(2)3)11(14)15/h6-8,10H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid?
3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid has a molecular weight of 226.28 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid is sourced from PubChem (CID 116799986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).