3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid

C12H8ClN3O2 — CID 3749445

IUPAC3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3ccc(Cl)cc23)n[nH]1
InChIInChI=1S/C12H8ClN3O2/c13-6-1-2-9-7(3-6)8(5-14-9)10-4-11(12(17)18)16-15-10/h1-5,14H,(H,15,16)(H,17,18)
InChIKeyGLARVCWSAGAENO-UHFFFAOYSA-N
MW261.67 g/mol
LogP2.91
Rot. Bonds2

About 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid

3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid (PubChem CID 3749445) has the molecular formula C12H8ClN3O2 and a molecular weight of 261.67 g/mol. Its IUPAC name is 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
PubChem CID3749445
Molecular FormulaC12H8ClN3O2
Molecular Weight261.67 g/mol
Exact Mass261.03
IUPAC Name3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2c[nH]c3ccc(Cl)cc23)n[nH]1
InChIInChI=1S/C12H8ClN3O2/c13-6-1-2-9-7(3-6)8(5-14-9)10-4-11(12(17)18)16-15-10/h1-5,14H,(H,15,16)(H,17,18)
InChIKeyGLARVCWSAGAENO-UHFFFAOYSA-N
XLogP2.91
TPSA81.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.67
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid (CID 3749445) is 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2c[nH]c3ccc(Cl)cc23)n[nH]1.
What is the InChIKey of 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid?
The InChIKey is GLARVCWSAGAENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O2/c13-6-1-2-9-7(3-6)8(5-14-9)10-4-11(12(17)18)16-15-10/h1-5,14H,(H,15,16)(H,17,18).
What are the key properties of 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid?
3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid has a molecular weight of 261.67 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1H-indol-3-yl)-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 3749445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).