3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid

C10H15ClN2O2 — CID 115038025

IUPAC3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
SMILESCC(C)Cn1ncc(CCC(=O)O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-7(2)6-13-10(11)8(5-12-13)3-4-9(14)15/h5,7H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyGIKHHYSHIRRMTN-UHFFFAOYSA-N
MW230.69 g/mol
LogP2.21
Rot. Bonds5

About 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid

3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid (PubChem CID 115038025) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
PubChem CID115038025
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
SMILESCC(C)Cn1ncc(CCC(=O)O)c1Cl
InChIInChI=1S/C10H15ClN2O2/c1-7(2)6-13-10(11)8(5-12-13)3-4-9(14)15/h5,7H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyGIKHHYSHIRRMTN-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
CID 115029825
3-(1-tert-butyl-5-chloropyrazol-4-yl)propanoic acid
CID 115038024
4-bromo-5-chloro-1-(2-methylpropyl)pyrazole
CID 115042323
3-[2-(2-methylpropyl)pyrazol-3-yl]propanoic acid
CID 84666979
3-[5-chloro-1-(2-methylphenyl)pyrazol-4-yl]propanoic acid
CID 115068462
3-[1-(3,5-dichlorophenyl)-5-methylpyrazol-4-yl]propanoic acid
CID 82528185
3-(5-methoxy-1-propylpyrazol-4-yl)propanoic acid
CID 115069185
1-(2-methylpropyl)-5-propylpyrazole-4-carboxylic acid
CID 43145815
3-[1-[(2-chlorophenyl)methyl]-5-methoxypyrazol-4-yl]propanoic acid
CID 115069297
3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 120516454
4-[[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-methylamino]butanoic acid
CID 120513891
4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 120518942

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid (CID 115038025) is 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid is CC(C)Cn1ncc(CCC(=O)O)c1Cl.
What is the InChIKey of 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
The InChIKey is GIKHHYSHIRRMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c1-7(2)6-13-10(11)8(5-12-13)3-4-9(14)15/h5,7H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid has a molecular weight of 230.69 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 115038025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).