(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C18H20N4O3 — CID 50984042

IUPAC(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H20N4O3/c23-16(21-10-15-7-19-11-18(15,12-21)17(24)25)14-6-20-22(9-14)8-13-4-2-1-3-5-13/h1-6,9,15,19H,7-8,10-12H2,(H,24,25)/t15-,18-/m0/s1
InChIKeyPNYTXBIKECDZSC-YJBOKZPZSA-N
MW340.38 g/mol
LogP0.68
Rot. Bonds4

About (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 50984042) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID50984042
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1
InChIInChI=1S/C18H20N4O3/c23-16(21-10-15-7-19-11-18(15,12-21)17(24)25)14-6-20-22(9-14)8-13-4-2-1-3-5-13/h1-6,9,15,19H,7-8,10-12H2,(H,24,25)/t15-,18-/m0/s1
InChIKeyPNYTXBIKECDZSC-YJBOKZPZSA-N
XLogP0.68
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-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

N-[(1-benzylpyrazol-4-yl)methyl]-2,3,4,5,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
CID 72931571
(1-benzylpyrazol-4-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636679
[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 46564681
[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170757873
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
(1-benzylpyrazol-4-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 70718443
(1-benzylpyrazol-4-yl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698614
(1-benzylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489971
7-(1-benzylpyrazole-4-carbonyl)-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-N-(1,4-oxazepan-6-yl)-2,7-diazaspiro[3.4]octane-5-carboxamide
CID 164603989
1-benzylpyrazole-4-carbohydrazide
CID 83386286
(3aS,6aR)-2-(1-phenylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683679

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 50984042) is (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1cnn(Cc2ccccc2)c1)N1C[C@@H]2CNC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is PNYTXBIKECDZSC-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-16(21-10-15-7-19-11-18(15,12-21)17(24)25)14-6-20-22(9-14)8-13-4-2-1-3-5-13/h1-6,9,15,19H,7-8,10-12H2,(H,24,25)/t15-,18-/m0/s1.
What are the key properties of (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 340.38 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(1-benzylpyrazole-4-carbonyl)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 50984042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).