4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid

C7H9ClN2O2 — CID 19619889

IUPAC4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1cc(Cl)c(C(=O)O)n1
InChIInChI=1S/C7H9ClN2O2/c1-4(2)10-3-5(8)6(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyOSPYIDWWAWGJPV-UHFFFAOYSA-N
MW188.61 g/mol
LogP1.82
Rot. Bonds2

About 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid

4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 19619889) has the molecular formula C7H9ClN2O2 and a molecular weight of 188.61 g/mol. Its IUPAC name is 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID19619889
Molecular FormulaC7H9ClN2O2
Molecular Weight188.61 g/mol
Exact Mass188.04
IUPAC Name4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1cc(Cl)c(C(=O)O)n1
InChIInChI=1S/C7H9ClN2O2/c1-4(2)10-3-5(8)6(9-10)7(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyOSPYIDWWAWGJPV-UHFFFAOYSA-N
XLogP1.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.61
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid (CID 19619889) is 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid is CC(C)n1cc(Cl)c(C(=O)O)n1.
What is the InChIKey of 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is OSPYIDWWAWGJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN2O2/c1-4(2)10-3-5(8)6(9-10)7(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid?
4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 188.61 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19619889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).