3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid

C10H15ClN2O2 — CID 115038024

IUPAC3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid
SMILESCC(C)(C)n1ncc(CCC(=O)O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-10(2,3)13-9(11)7(6-12-13)4-5-8(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyZWIUWEQJUPCRGB-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.31
Rot. Bonds3

About 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid

3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid (PubChem CID 115038024) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid
PubChem CID115038024
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid
SMILESCC(C)(C)n1ncc(CCC(=O)O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-10(2,3)13-9(11)7(6-12-13)4-5-8(14)15/h6H,4-5H2,1-3H3,(H,14,15)
InChIKeyZWIUWEQJUPCRGB-UHFFFAOYSA-N
XLogP2.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
CID 115038025
3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115068462
4-bromo-1-tert-butyl-5-chloropyrazole
CID 115042322
3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
CID 82528185
3-(5-cyclopropyl-1-methylpyrazol-4-yl)propanoic acid
CID 83830722
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
1-tert-butyl-4-ethylpyrazol-5-amine
CID 68938283
(5-bromo-1-tert-butylpyrazol-4-yl)methanol
CID 67491360
2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
CID 115029825
3-[5-amino-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115069456
3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519709
3-[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]propanoic acid
CID 115069297

Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid (CID 115038024) is 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid is CC(C)(C)n1ncc(CCC(=O)O)c1Cl.
What is the InChIKey of 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid?
The InChIKey is ZWIUWEQJUPCRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-10(2,3)13-9(11)7(6-12-13)4-5-8(14)15/h6H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid?
3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid has a molecular weight of 230.69 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid is sourced from PubChem (CID 115038024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).