(3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C19H22N4O3 — CID 70775763

IUPAC(3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3ccccc3-n3cccn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22N4O3/c1-21-10-7-14-11-22(13-19(14,12-21)18(25)26)17(24)15-5-2-3-6-16(15)23-9-4-8-20-23/h2-6,8-9,14H,7,10-13H2,1H3,(H,25,26)/t14-,19-/m0/s1
InChIKeyQKGOFHISLUMTIU-LIRRHRJNSA-N
MW354.41 g/mol
LogP1.35
Rot. Bonds3

About (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 70775763) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID70775763
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name(3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCN1CC[C@H]2CN(C(=O)c3ccccc3-n3cccn3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H22N4O3/c1-21-10-7-14-11-22(13-19(14,12-21)18(25)26)17(24)15-5-2-3-6-16(15)23-9-4-8-20-23/h2-6,8-9,14H,7,10-13H2,1H3,(H,25,26)/t14-,19-/m0/s1
InChIKeyQKGOFHISLUMTIU-LIRRHRJNSA-N
XLogP1.35
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-{1-[(3R,6R)-6-Methyl-1-{[2-(1H-pyrazol-1-yl)phenyl]carbonyl}piperidin-3-yl]-1H-pyrazol-4-yl}propan-2-ol
CID 121314180
US10617680, Example 208
CID 135355372
3-[(dimethylamino)methyl]-1-[2-(1H-pyrazol-1-yl)benzoyl]-3-piperidinol
CID 56897577
8-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72863130
1-{2-[4-(Aminomethyl)pyrazol-1-YL]benzoyl}-N,N-dimethylpiperidine-3-carboxamide
CID 110121845
5-[4-[6-methyl-2-(2-methyl-3-oxo-1H-isoindol-5-yl)-3-pyridinyl]pyrazol-1-yl]pentanoic acid
CID 177647262
2-(((S)-7-((R)-3-cyclohexyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl)methyl)-4-(1H-pyrazol-1-yl)isoindolin-1-one
CID 164811210
Ethyl 1-[5-methyl-1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46139094
3-{5-[2-(1H-pyrrol-1-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
CID 56899152
(3aS*,7aR*)-5-methyl-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 70737728
[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-8-yl](1-ethyl-5-methyl-1H-pyrazol-4-yl)methanone
CID 91910575
1-Butan-2-yl-5-oxo-2-(1-phenylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 72144939

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 70775763) is (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is CN1CC[C@H]2CN(C(=O)c3ccccc3-n3cccn3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is QKGOFHISLUMTIU-LIRRHRJNSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-21-10-7-14-11-22(13-19(14,12-21)18(25)26)17(24)15-5-2-3-6-16(15)23-9-4-8-20-23/h2-6,8-9,14H,7,10-13H2,1H3,(H,25,26)/t14-,19-/m0/s1.
What are the key properties of (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-5-methyl-2-(2-pyrazol-1-ylbenzoyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 70775763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).