3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid

C15H12ClN5O2 — CID 23566095

IUPAC3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid
SMILESCCn1c(C(Cl)C#N)nc2c1cnn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H12ClN5O2/c1-2-20-12-8-18-21(14(12)19-13(20)11(16)7-17)10-5-3-4-9(6-10)15(22)23/h3-6,8,11H,2H2,1H3,(H,22,23)
InChIKeyOWIVWCJXRCFBJK-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.74
Rot. Bonds4

About 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid

3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid (PubChem CID 23566095) has the molecular formula C15H12ClN5O2 and a molecular weight of 329.75 g/mol. Its IUPAC name is 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid
PubChem CID23566095
Molecular FormulaC15H12ClN5O2
Molecular Weight329.75 g/mol
Exact Mass329.07
IUPAC Name3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid
SMILESCCn1c(C(Cl)C#N)nc2c1cnn2-c1cccc(C(=O)O)c1
InChIInChI=1S/C15H12ClN5O2/c1-2-20-12-8-18-21(14(12)19-13(20)11(16)7-17)10-5-3-4-9(6-10)15(22)23/h3-6,8,11H,2H2,1H3,(H,22,23)
InChIKeyOWIVWCJXRCFBJK-UHFFFAOYSA-N
XLogP2.74
TPSA96.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid (CID 23566095) is 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid is CCn1c(C(Cl)C#N)nc2c1cnn2-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid?
The InChIKey is OWIVWCJXRCFBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2/c1-2-20-12-8-18-21(14(12)19-13(20)11(16)7-17)10-5-3-4-9(6-10)15(22)23/h3-6,8,11H,2H2,1H3,(H,22,23).
What are the key properties of 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid?
3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid has a molecular weight of 329.75 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[chloro(cyano)methyl]-4-ethylimidazo[4,5-d]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 23566095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).