1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

C23H27N3O4 — CID 138563071

IUPAC1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCCC5)c4)C[C@H]3C2)n1
InChIInChI=1S/C23H27N3O4/c27-22(28)21-8-9-26(24-21)23(29)25-13-17-11-20(12-18(17)14-25)30-19-7-3-6-16(10-19)15-4-1-2-5-15/h3,6-10,15,17-18,20H,1-2,4-5,11-14H2,(H,27,28)/t17-,18+,20?
InChIKeyYUJAHBXANORUSP-UFRUDQCGSA-N
MW409.49 g/mol
LogP4.00
Rot. Bonds4

About 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid

1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 138563071) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
PubChem CID138563071
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCCC5)c4)C[C@H]3C2)n1
InChIInChI=1S/C23H27N3O4/c27-22(28)21-8-9-26(24-21)23(29)25-13-17-11-20(12-18(17)14-25)30-19-7-3-6-16(10-19)15-4-1-2-5-15/h3,6-10,15,17-18,20H,1-2,4-5,11-14H2,(H,27,28)/t17-,18+,20?
InChIKeyYUJAHBXANORUSP-UFRUDQCGSA-N
XLogP4.00
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-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-[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-[(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-[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-[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
1-[1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-methylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-(3-pyrrolidin-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[(3aR,6aS)-5-[[4-(trifluoromethyl)-3-pyridinyl]oxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(2,3-dimethylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone;1-[1-[4-[(3,4-dimethylphenyl)methoxy]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
CID 163505448
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-[(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-[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-[(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-[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-[(2S)-2-methylpiperidine-1-carbonyl]pyrazole-3-carboxylic acid
CID 146636792

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-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-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid (CID 138563071) is 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-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-(3-cyclopentylphenoxy)-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-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(C(=O)N2C[C@H]3CC(Oc4cccc(C5CCCC5)c4)C[C@H]3C2)n1.
What is the InChIKey of 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is YUJAHBXANORUSP-UFRUDQCGSA-N. The full InChI is InChI=1S/C23H27N3O4/c27-22(28)21-8-9-26(24-21)23(29)25-13-17-11-20(12-18(17)14-25)30-19-7-3-6-16(10-19)15-4-1-2-5-15/h3,6-10,15,17-18,20H,1-2,4-5,11-14H2,(H,27,28)/t17-,18+,20?.
What are the key properties of 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid?
1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 409.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-5-(3-cyclopentylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 138563071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).