(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C17H22N4O4 — CID 56896960

IUPAC(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCc3cnn(C)c3)C[C@H]2C1=O
InChIInChI=1S/C17H22N4O4/c1-3-6-20-10-17(16(24)25)11-21(9-13(17)15(20)23)14(22)5-4-12-7-18-19(2)8-12/h3,7-8,13H,1,4-6,9-11H2,2H3,(H,24,25)/t13-,17+/m0/s1
InChIKeyLNPMSIWAFYCRFJ-SUMWQHHRSA-N
MW346.39 g/mol
LogP-0.09
Rot. Bonds6

About (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 56896960) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID56896960
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCc3cnn(C)c3)C[C@H]2C1=O
InChIInChI=1S/C17H22N4O4/c1-3-6-20-10-17(16(24)25)11-21(9-13(17)15(20)23)14(22)5-4-12-7-18-19(2)8-12/h3,7-8,13H,1,4-6,9-11H2,2H3,(H,24,25)/t13-,17+/m0/s1
InChIKeyLNPMSIWAFYCRFJ-SUMWQHHRSA-N
XLogP-0.09
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,6aS)-6-oxo-5-prop-2-enyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 56906165
(3aR,6aR)-6-oxo-5-prop-2-enyl-2-(3,3,3-trifluoropropanoyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 133118801
3-(1-methylpyrazol-4-yl)-1-(4-prop-2-enyl-1,4-diazepan-1-yl)propan-1-one
CID 95749798
(3aS,6aS)-2-[(4-chlorophenyl)methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70725879
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
2-[3-(1-methylpyrazol-4-yl)propanoyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 77083820
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611
2-benzyl-8-[3-(1-methylpyrazol-4-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72847524
2-[1-[3-(1-methylpyrazol-4-yl)propanoyl]piperidin-4-yl]acetic acid
CID 119178287
1-[4-(methylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 175658528
1-[4-(dimethylamino)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 156840377
2-cyclopropyl-9-[3-(1-methylpyrazol-4-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72861774

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 56896960) is (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@]2(C(=O)O)CN(C(=O)CCc3cnn(C)c3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is LNPMSIWAFYCRFJ-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-6-20-10-17(16(24)25)11-21(9-13(17)15(20)23)14(22)5-4-12-7-18-19(2)8-12/h3,7-8,13H,1,4-6,9-11H2,2H3,(H,24,25)/t13-,17+/m0/s1.
What are the key properties of (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[3-(1-methylpyrazol-4-yl)propanoyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 56896960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).