1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

C21H20N4O4S — CID 175896426

IUPAC1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CC3CC(Oc4cccc(-c5cncs5)c4)CC3C2)n1
InChIInChI=1S/C21H20N4O4S/c26-20(27)18-4-5-25(23-18)21(28)24-10-14-7-17(8-15(14)11-24)29-16-3-1-2-13(6-16)19-9-22-12-30-19/h1-6,9,12,14-15,17H,7-8,10-11H2,(H,26,27)
InChIKeyYUMYSYMDPFBKQI-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.46
Rot. Bonds4

About 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 175896426) has the molecular formula C21H20N4O4S and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
PubChem CID175896426
Molecular FormulaC21H20N4O4S
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2CC3CC(Oc4cccc(-c5cncs5)c4)CC3C2)n1
InChIInChI=1S/C21H20N4O4S/c26-20(27)18-4-5-25(23-18)21(28)24-10-14-7-17(8-15(14)11-24)29-16-3-1-2-13(6-16)19-9-22-12-30-19/h1-6,9,12,14-15,17H,7-8,10-11H2,(H,26,27)
InChIKeyYUMYSYMDPFBKQI-UHFFFAOYSA-N
XLogP3.46
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid with MolForge

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Related Compounds

1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563071
1-[5-[[4-(trifluoromethyl)-3-pyridinyl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896664
1-[(3aS,6aR)-5-(3-chloro-5-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563093
1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563121
1-[(3aR,6aS)-5-(3-phenylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 138563101
1-[5-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 175896749
tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
CID 142482762
1-[(3aS,6aR)-5-[methyl-[(3-phenylphenyl)methyl]amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563038
3-[5-(3-pyrimidin-5-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
CID 135388672
1-[1-[(3aR,6aS)-5-[3-(1,3-thiazol-2-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(4-fluoro-3-phenoxyphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(3-fluoro-2-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[[3-[(5-fluoro-3-pyridinyl)oxy]phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2R,4S)-2-methyl-4-[methyl-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(2S,4R)-2-methyl-4-[methyl-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-methyl-4-[methyl-[(3-methylphenyl)methyl]amino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163911525
1-[2-[[3-(4-chlorophenoxy)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazole-3-carboxylic acid
CID 135384092
1-[1-[(3aS,6aR)-5-[2-(oxan-4-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
CID 160707859

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (CID 175896426) is 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2CC3CC(Oc4cccc(-c5cncs5)c4)CC3C2)n1.
What is the InChIKey of 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is YUMYSYMDPFBKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4S/c26-20(27)18-4-5-25(23-18)21(28)24-10-14-7-17(8-15(14)11-24)29-16-3-1-2-13(6-16)19-9-22-12-30-19/h1-6,9,12,14-15,17H,7-8,10-11H2,(H,26,27).
What are the key properties of 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 424.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(1,3-thiazol-5-yl)phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 175896426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).