3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid

C9H12N2O4 — CID 83885715

IUPAC3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
SMILESCOC(=O)c1[nH]ncc1C(C)CC(=O)O
InChIInChI=1S/C9H12N2O4/c1-5(3-7(12)13)6-4-10-11-8(6)9(14)15-2/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJVEWZSVMERDSAJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.77
Rot. Bonds4

About 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid

3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid (PubChem CID 83885715) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
PubChem CID83885715
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid
SMILESCOC(=O)c1[nH]ncc1C(C)CC(=O)O
InChIInChI=1S/C9H12N2O4/c1-5(3-7(12)13)6-4-10-11-8(6)9(14)15-2/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyJVEWZSVMERDSAJ-UHFFFAOYSA-N
XLogP0.77
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid (CID 83885715) is 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid is COC(=O)c1[nH]ncc1C(C)CC(=O)O.
What is the InChIKey of 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid?
The InChIKey is JVEWZSVMERDSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(3-7(12)13)6-4-10-11-8(6)9(14)15-2/h4-5H,3H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid?
3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxycarbonyl-1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 83885715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).