(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H22ClN3O3 — CID 120683655

IUPAC(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3/c1-2-17-16(10-22-24(17)15-7-3-6-14(21)9-15)18(25)23-11-13-5-4-8-20(13,12-23)19(26)27/h3,6-7,9-10,13H,2,4-5,8,11-12H2,1H3,(H,26,27)/t13-,20+/m0/s1
InChIKeyDUDQLTPHYJDIQC-RNODOKPDSA-N
MW387.87 g/mol
LogP3.41
Rot. Bonds4

About (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683655) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683655
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Name(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCc1c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cnn1-c1cccc(Cl)c1
InChIInChI=1S/C20H22ClN3O3/c1-2-17-16(10-22-24(17)15-7-3-6-14(21)9-15)18(25)23-11-13-5-4-8-20(13,12-23)19(26)27/h3,6-7,9-10,13H,2,4-5,8,11-12H2,1H3,(H,26,27)/t13-,20+/m0/s1
InChIKeyDUDQLTPHYJDIQC-RNODOKPDSA-N
XLogP3.41
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(4-amino-3,3-dimethylpiperidin-1-yl)-[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]methanone
CID 120814267
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 55596430
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119487791
6-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175288
[1-(3-chlorophenyl)-5-ethylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31853159
1-[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 52654373
(3aS,6aR)-2-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681982
(3aS,6aR)-2-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089077
2-[(2R)-4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 124684984
1-(3-chlorophenyl)-N-cyclopropyl-5-ethylpyrazole-4-carboxamide
CID 31900860
4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-N-cyclohexyl-N-methylpiperazine-1-sulfonamide
CID 55599229
[4-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 38908946

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683655) is (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCc1c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cnn1-c1cccc(Cl)c1.
What is the InChIKey of (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is DUDQLTPHYJDIQC-RNODOKPDSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-2-17-16(10-22-24(17)15-7-3-6-14(21)9-15)18(25)23-11-13-5-4-8-20(13,12-23)19(26)27/h3,6-7,9-10,13H,2,4-5,8,11-12H2,1H3,(H,26,27)/t13-,20+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(3-chlorophenyl)-5-ethylpyrazole-4-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).