(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one

C22H28N4O2 — CID 138379667

IUPAC(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one
SMILESCCn1cc(CN2CC3CN(C(=O)/C=C/c4ccccc4)CC3(CO)C2)cn1
InChIInChI=1S/C22H28N4O2/c1-2-26-12-19(10-23-26)11-24-13-20-14-25(16-22(20,15-24)17-27)21(28)9-8-18-6-4-3-5-7-18/h3-10,12,20,27H,2,11,13-17H2,1H3/b9-8+
InChIKeyBJVUQGUEUOAKRY-CMDGGOBGSA-N
MW380.49 g/mol
LogP1.87
Rot. Bonds6

About (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one

(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one (PubChem CID 138379667) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one
PubChem CID138379667
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one
SMILESCCn1cc(CN2CC3CN(C(=O)/C=C/c4ccccc4)CC3(CO)C2)cn1
InChIInChI=1S/C22H28N4O2/c1-2-26-12-19(10-23-26)11-24-13-20-14-25(16-22(20,15-24)17-27)21(28)9-8-18-6-4-3-5-7-18/h3-10,12,20,27H,2,11,13-17H2,1H3/b9-8+
InChIKeyBJVUQGUEUOAKRY-CMDGGOBGSA-N
XLogP1.87
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
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[4-[(1-ethylpyrazol-4-yl)methyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779993
[2-butyl-5-(3-phenylprop-2-enyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 171146691
2-[1-[(1-ethylpyrazol-4-yl)methyl]-2,3-dihydroindol-3-yl]acetic acid
CID 80575696
1-cyclopropyl-3-[(1-ethylpyrazol-4-yl)methyl]-1-[(E)-3-phenylprop-2-enyl]urea
CID 119071445
(1R,5S)-3-[(1-ethylpyrazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 154916265
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17411405
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
(3aR,8aR)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-5-(2-phenylacetyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 97410031
(5S,9S)-7-[(1-ethylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-9-ol
CID 110156033
(E)-3-(1-benzylpyrazol-4-yl)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9092822

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one (CID 138379667) is (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one is CCn1cc(CN2CC3CN(C(=O)/C=C/c4ccccc4)CC3(CO)C2)cn1.
What is the InChIKey of (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one?
The InChIKey is BJVUQGUEUOAKRY-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-26-12-19(10-23-26)11-24-13-20-14-25(16-22(20,15-24)17-27)21(28)9-8-18-6-4-3-5-7-18/h3-10,12,20,27H,2,11,13-17H2,1H3/b9-8+.
What are the key properties of (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one?
(E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one has a molecular weight of 380.49 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(1-ethylpyrazol-4-yl)methyl]-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 138379667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).