4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid

C22H27N3O3 — CID 174536230

IUPAC4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid
SMILESCn1ncc(C(=O)N2CCCC3CCCCC32)c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H27N3O3/c1-24-20(13-15-8-10-17(11-9-15)22(27)28)18(14-23-24)21(26)25-12-4-6-16-5-2-3-7-19(16)25/h8-11,14,16,19H,2-7,12-13H2,1H3,(H,27,28)
InChIKeyVQDHGYZQZSPMHQ-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.50
Rot. Bonds4

About 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid

4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid (PubChem CID 174536230) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid
PubChem CID174536230
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid
SMILESCn1ncc(C(=O)N2CCCC3CCCCC32)c1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H27N3O3/c1-24-20(13-15-8-10-17(11-9-15)22(27)28)18(14-23-24)21(26)25-12-4-6-16-5-2-3-7-19(16)25/h8-11,14,16,19H,2-7,12-13H2,1H3,(H,27,28)
InChIKeyVQDHGYZQZSPMHQ-UHFFFAOYSA-N
XLogP3.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone
CID 58724634
5-[(2-cyclopentylpyrrolidin-1-yl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116632032
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(1-methylpyrazol-4-yl)methanone
CID 42919961
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-(aminomethyl)phenyl]methanone
CID 43627930
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(2-methylsulfanylphenyl)pyrazol-4-yl]methanone
CID 58724593
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-chloro-2-methylphenyl)-1-methylpyrazol-4-yl]methanone
CID 58724575
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
5-[(4-chlorophenyl)methyl]-1-methylpyrazole-4-carboxylic acid
CID 14747589
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-methoxyphenyl)-1-methylpyrazol-4-yl]methanone
CID 58724566
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[5-(3-amino-4-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 58724533

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid (CID 174536230) is 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid is Cn1ncc(C(=O)N2CCCC3CCCCC32)c1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid?
The InChIKey is VQDHGYZQZSPMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-24-20(13-15-8-10-17(11-9-15)22(27)28)18(14-23-24)21(26)25-12-4-6-16-5-2-3-7-19(16)25/h8-11,14,16,19H,2-7,12-13H2,1H3,(H,27,28).
What are the key properties of 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid?
4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1-methylpyrazol-5-yl]methyl]benzoic acid is sourced from PubChem (CID 174536230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).