(3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C18H28N4O3 — CID 70726893

IUPAC(3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N4O3/c1-5-22-15(8-14(19-22)12(2)3)16(23)21-9-13-6-7-20(4)10-18(13,11-21)17(24)25/h8,12-13H,5-7,9-11H2,1-4H3,(H,24,25)/t13-,18-/m0/s1
InChIKeyBOFFZGCFDSFNIS-UGSOOPFHSA-N
MW348.45 g/mol
LogP1.50
Rot. Bonds4

About (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70726893) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70726893
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C18H28N4O3/c1-5-22-15(8-14(19-22)12(2)3)16(23)21-9-13-6-7-20(4)10-18(13,11-21)17(24)25/h8,12-13H,5-7,9-11H2,1-4H3,(H,24,25)/t13-,18-/m0/s1
InChIKeyBOFFZGCFDSFNIS-UGSOOPFHSA-N
XLogP1.50
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)azepane-4-carboxylate
CID 46947984
{(3R*,4R*)-1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(4-methyl-1-piperazinyl)methyl]-3-pyrrolidinyl}methanol
CID 72890885
(1,3-dimethyl-1H-pyrazol-5-yl)[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]dec-8-yl]methanone
CID 91922071
1-[8-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-2-YL]ethan-1-one
CID 91925032
[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 97110371
[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 127022564
3-Fluoro-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258383
1-(3-Tert-butyl-1-methylpyrazole-5-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258482
3-Fluoro-1-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259497
(3S,4S)-1-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950680
(3S,4S)-1-(5-cyclopropyl-1-methylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951069
(3S,4S)-1-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951289

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70726893) is (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CCn1nc(C(C)C)cc1C(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is BOFFZGCFDSFNIS-UGSOOPFHSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-5-22-15(8-14(19-22)12(2)3)16(23)21-9-13-6-7-20(4)10-18(13,11-21)17(24)25/h8,12-13H,5-7,9-11H2,1-4H3,(H,24,25)/t13-,18-/m0/s1.
What are the key properties of (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(1-ethyl-3-propan-2-ylpyrazole-5-carbonyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70726893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).