6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C20H22ClN3O3 — CID 119175288

IUPAC6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3/c1-2-17-15(12-22-24(17)14-5-3-4-13(21)10-14)18(25)23-8-6-20(7-9-23)11-16(20)19(26)27/h3-5,10,12,16H,2,6-9,11H2,1H3,(H,26,27)
InChIKeyNDVPUQHOBDOJIV-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.41
Rot. Bonds4

About 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175288) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175288
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3/c1-2-17-15(12-22-24(17)14-5-3-4-13(21)10-14)18(25)23-8-6-20(7-9-23)11-16(20)19(26)27/h3-5,10,12,16H,2,6-9,11H2,1H3,(H,26,27)
InChIKeyNDVPUQHOBDOJIV-UHFFFAOYSA-N
XLogP3.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175288) is 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CCc1c(C(=O)N2CCC3(CC2)CC3C(=O)O)cnn1-c1cccc(Cl)c1.
What is the InChIKey of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is NDVPUQHOBDOJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-17-15(12-22-24(17)14-5-3-4-13(21)10-14)18(25)23-8-6-20(7-9-23)11-16(20)19(26)27/h3-5,10,12,16H,2,6-9,11H2,1H3,(H,26,27).
What are the key properties of 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).