3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid

C22H27N3O5 — CID 129220365

IUPAC3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid
SMILESC=CC(CC(=O)O)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC2)n1
InChIInChI=1S/C22H27N3O5/c1-4-14(12-20(26)27)23-22(28)16-13-17(25(24-16)15-8-5-6-9-15)21-18(29-2)10-7-11-19(21)30-3/h4,7,10-11,13-15H,1,5-6,8-9,12H2,2-3H3,(H,23,28)(H,26,27)
InChIKeySJGLYYBZLHWYRY-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.44
Rot. Bonds9

About 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid

3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid (PubChem CID 129220365) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid.

Molecular Properties

Compound Name3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid
PubChem CID129220365
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid
SMILESC=CC(CC(=O)O)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC2)n1
InChIInChI=1S/C22H27N3O5/c1-4-14(12-20(26)27)23-22(28)16-13-17(25(24-16)15-8-5-6-9-15)21-18(29-2)10-7-11-19(21)30-3/h4,7,10-11,13-15H,1,5-6,8-9,12H2,2-3H3,(H,23,28)(H,26,27)
InChIKeySJGLYYBZLHWYRY-UHFFFAOYSA-N
XLogP3.44
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(3-methylcyclopentyl)pyrazole-3-carboxamide
CID 118568528
(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 129226509
(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride
CID 164615607
N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129226881
N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide;N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylcyclopentyl)pyrazole-3-carboxamide;N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2,3-dimethylcyclopentyl)pyrazole-3-carboxamide;hydrochloride
CID 159230686
N-(1-amino-1-oxo-5-piperidin-1-ylpentan-3-yl)-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129204538
methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
CID 146176362
N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129226285
2-[[(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-methylcyclohexyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568681
N-[5-(2-azaspiro[3.3]heptan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 145329481
N-[1-(cyclobutylamino)-5-morpholin-4-yl-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 164942956
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 118568683

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid?
The IUPAC name of 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid (CID 129220365) is 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid.
What is the SMILES notation for 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid?
The canonical SMILES for 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid is C=CC(CC(=O)O)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C2CCCC2)n1.
What is the InChIKey of 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid?
The InChIKey is SJGLYYBZLHWYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-4-14(12-20(26)27)23-22(28)16-13-17(25(24-16)15-8-5-6-9-15)21-18(29-2)10-7-11-19(21)30-3/h4,7,10-11,13-15H,1,5-6,8-9,12H2,2-3H3,(H,23,28)(H,26,27).
What are the key properties of 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid?
3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 129220365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).