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

C9H13ClN2O2 — CID 115029825

IUPAC2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
SMILESCC(C)Cn1ncc(CC(=O)O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-6(2)5-12-9(10)7(4-11-12)3-8(13)14/h4,6H,3,5H2,1-2H3,(H,13,14)
InChIKeyWTXWQFWRHOJGOY-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.82
Rot. Bonds4

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

2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid (PubChem CID 115029825) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
PubChem CID115029825
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid
SMILESCC(C)Cn1ncc(CC(=O)O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-6(2)5-12-9(10)7(4-11-12)3-8(13)14/h4,6H,3,5H2,1-2H3,(H,13,14)
InChIKeyWTXWQFWRHOJGOY-UHFFFAOYSA-N
XLogP1.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid (CID 115029825) is 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid is CC(C)Cn1ncc(CC(=O)O)c1Cl.
What is the InChIKey of 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid?
The InChIKey is WTXWQFWRHOJGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-6(2)5-12-9(10)7(4-11-12)3-8(13)14/h4,6H,3,5H2,1-2H3,(H,13,14).
What are the key properties of 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid?
2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid has a molecular weight of 216.67 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-1-(2-methylpropyl)pyrazol-4-yl]acetic acid is sourced from PubChem (CID 115029825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).