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

C16H23N3O3 — CID 120682406

IUPAC(3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1nc(C)c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H23N3O3/c1-4-19-11(3)13(10(2)17-19)14(20)18-8-12-6-5-7-16(12,9-18)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-,16+/m0/s1
InChIKeyCXZXBMWVVCKYAI-BLLLJJGKSA-N
MW305.38 g/mol
LogP1.85
Rot. Bonds3

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

(3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682406) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682406
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCn1nc(C)c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H23N3O3/c1-4-19-11(3)13(10(2)17-19)14(20)18-8-12-6-5-7-16(12,9-18)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-,16+/m0/s1
InChIKeyCXZXBMWVVCKYAI-BLLLJJGKSA-N
XLogP1.85
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aS,6aR)-2-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684014
(3aS,7aS)-2-(1,3,5-trimethylpyrazole-4-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628955
(3aS,6aR)-2-(2-tert-butyl-4-methyl-1,3-thiazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683598
(3aS,6aR)-2-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-(ethylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122052749
(3aS,6aR)-2-(4-bromo-2,6-difluorobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682957
(3aS,6aR)-2-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-(2-ethoxyacetyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683191
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
(1-ethyl-3,5-dimethylpyrazol-4-yl)-[3-(oxan-4-ylmethyl)azetidin-1-yl]methanone
CID 154779370
(3aS,6aR)-2-(1,2,5-thiadiazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681891

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682406) is (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCn1nc(C)c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1C.
What is the InChIKey of (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is CXZXBMWVVCKYAI-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-19-11(3)13(10(2)17-19)14(20)18-8-12-6-5-7-16(12,9-18)15(21)22/h12H,4-9H2,1-3H3,(H,21,22)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1-ethyl-3,5-dimethylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).