(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H25N5O4 — CID 72844270

IUPAC(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccn(CCC(=O)N2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H25N5O4/c1-12-4-6-22(18-12)7-5-14(23)20-8-13-9-21(16(26)19(2)3)11-17(13,10-20)15(24)25/h4,6,13H,5,7-11H2,1-3H3,(H,24,25)/t13-,17-/m0/s1
InChIKeyQKHYKGRVVJRDAQ-GUYCJALGSA-N
MW363.42 g/mol
LogP0.11
Rot. Bonds4

About (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72844270) has the molecular formula C17H25N5O4 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72844270
Molecular FormulaC17H25N5O4
Molecular Weight363.42 g/mol
Exact Mass363.19
IUPAC Name(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCc1ccn(CCC(=O)N2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)n1
InChIInChI=1S/C17H25N5O4/c1-12-4-6-22(18-12)7-5-14(23)20-8-13-9-21(16(26)19(2)3)11-17(13,10-20)15(24)25/h4,6,13H,5,7-11H2,1-3H3,(H,24,25)/t13-,17-/m0/s1
InChIKeyQKHYKGRVVJRDAQ-GUYCJALGSA-N
XLogP0.11
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aS)-5-(dimethylcarbamoyl)-2-(4-oxo-4-phenylbutanoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72847084
5-(dimethylcarbamoyl)-2-(2-methyl-4-pyridinyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 156603715
1-[(4S,5S)-4-(dimethylamino)-5-hydroxyazepan-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 110128394
5-(3-methylbutyl)-5-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45171162
(3aS,6aS)-2-methyl-5-[3-(1,2,4-triazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid;formic acid
CID 154906368
4-[(3R)-1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97189611
(6R)-1-acetyl-N-methyl-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-6-carboxamide
CID 124991942
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 97110752
1-[(2S)-2-[6-(dimethylamino)-2-pyridinyl]morpholin-4-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 124940912
(2R)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1-(2-phenylethyl)piperazine-2-carboxamide
CID 124997614
1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one
CID 42567654
(3aS,6aR)-2-[3-(triazol-1-yl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681966

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72844270) is (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is Cc1ccn(CCC(=O)N2C[C@H]3CN(C(=O)N(C)C)C[C@@]3(C(=O)O)C2)n1.
What is the InChIKey of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QKHYKGRVVJRDAQ-GUYCJALGSA-N. The full InChI is InChI=1S/C17H25N5O4/c1-12-4-6-22(18-12)7-5-14(23)20-8-13-9-21(16(26)19(2)3)11-17(13,10-20)15(24)25/h4,6,13H,5,7-11H2,1-3H3,(H,24,25)/t13-,17-/m0/s1.
What are the key properties of (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(dimethylcarbamoyl)-2-[3-(3-methylpyrazol-1-yl)propanoyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72844270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).