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

C19H20ClN3O5 — CID 138563121

IUPAC1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESCOc1cccc(OC2C[C@@H]3CN(C(=O)n4ccc(C(=O)O)n4)C[C@@H]3C2)c1Cl
InChIInChI=1S/C19H20ClN3O5/c1-27-15-3-2-4-16(17(15)20)28-13-7-11-9-22(10-12(11)8-13)19(26)23-6-5-14(21-23)18(24)25/h2-6,11-13H,7-10H2,1H3,(H,24,25)/t11-,12+,13?
InChIKeyIZXHHYGNTMZOOW-FUNVUKJBSA-N
MW405.84 g/mol
LogP3.00
Rot. Bonds4

About 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

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 (PubChem CID 138563121) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
PubChem CID138563121
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC Name1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESCOc1cccc(OC2C[C@@H]3CN(C(=O)n4ccc(C(=O)O)n4)C[C@@H]3C2)c1Cl
InChIInChI=1S/C19H20ClN3O5/c1-27-15-3-2-4-16(17(15)20)28-13-7-11-9-22(10-12(11)8-13)19(26)23-6-5-14(21-23)18(24)25/h2-6,11-13H,7-10H2,1H3,(H,24,25)/t11-,12+,13?
InChIKeyIZXHHYGNTMZOOW-FUNVUKJBSA-N
XLogP3.00
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

1-[5-[[2-chloro-3-(2-methylpropoxy)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 142482754
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-[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-[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
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
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-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
CID 142482773
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
1-[1-[(3aR,6aS)-5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone
CID 158744640
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
tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane
CID 142482845
tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate
CID 135384617

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(OC2C[C@@H]3CN(C(=O)n4ccc(C(=O)O)n4)C[C@@H]3C2)c1Cl.
What is the InChIKey of 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?
The InChIKey is IZXHHYGNTMZOOW-FUNVUKJBSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-27-15-3-2-4-16(17(15)20)28-13-7-11-9-22(10-12(11)8-13)19(26)23-6-5-14(21-23)18(24)25/h2-6,11-13H,7-10H2,1H3,(H,24,25)/t11-,12+,13?.
What are the key properties of 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?
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 has a molecular weight of 405.84 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138563121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).