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

C12H20N2O2 — CID 7131174

IUPAC3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C12H20N2O2/c1-8(2)7-14-10(4)11(9(3)13-14)5-6-12(15)16/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyOERBTSVZNYTLRW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.17
Rot. Bonds5

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

3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid (PubChem CID 7131174) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
PubChem CID7131174
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid
SMILESCc1nn(CC(C)C)c(C)c1CCC(=O)O
InChIInChI=1S/C12H20N2O2/c1-8(2)7-14-10(4)11(9(3)13-14)5-6-12(15)16/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyOERBTSVZNYTLRW-UHFFFAOYSA-N
XLogP2.17
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid (CID 7131174) is 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid is Cc1nn(CC(C)C)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
The InChIKey is OERBTSVZNYTLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)7-14-10(4)11(9(3)13-14)5-6-12(15)16/h8H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid?
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoic acid is sourced from PubChem (CID 7131174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).