4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

C20H16F3N7O2 — CID 152770786

IUPAC4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCC(=O)n1ccnc1
InChIInChI=1S/C20H16F3N7O2/c1-11-12(2-3-16(31)30-7-6-25-10-30)17(20(21,22)23)14(27-11)8-13-18(28-29-19(13)32)15-9-24-4-5-26-15/h4-10,27H,2-3H2,1H3,(H,29,32)
InChIKeyKKIMRXJJNJNNQY-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.52
Rot. Bonds5

About 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one

4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (PubChem CID 152770786) has the molecular formula C20H16F3N7O2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.

Molecular Properties

Compound Name4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
PubChem CID152770786
Molecular FormulaC20H16F3N7O2
Molecular Weight443.39 g/mol
Exact Mass443.13
IUPAC Name4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
SMILESCc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCC(=O)n1ccnc1
InChIInChI=1S/C20H16F3N7O2/c1-11-12(2-3-16(31)30-7-6-25-10-30)17(20(21,22)23)14(27-11)8-13-18(28-29-19(13)32)15-9-24-4-5-26-15/h4-10,27H,2-3H2,1H3,(H,29,32)
InChIKeyKKIMRXJJNJNNQY-UHFFFAOYSA-N
XLogP2.52
TPSA117.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one 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-methyl-5-phenylimidazol-2-yl)-3-pyridin-2-yl-1H-pyrazole-5-carboxamide
CID 168286103
4-[2-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 69661127
4-[2-[[4-[3-(1H-imidazol-2-yl)-3-oxopropyl]-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-1H-pyrazin-3-yl]-1,4-dihydropyrazol-5-one
CID 70109644
4-[3-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methyl]pyrazin-2-yl]-1,2-dihydropyrazol-3-one
CID 90861841
4-[[4-(2-imidazol-1-ylethyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one
CID 150501599
4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-[4-ethenyl-5-[(Z)-prop-1-enyl]-1H-imidazol-2-yl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one
CID 153567770
4-[6-(difluoromethyl)-3-pyridinyl]-6-(ethylamino)-2-[(E)-1-(2,3,5-trimethylimidazol-4-yl)but-1-en-2-yl]pyrido[3,2-c]pyridazin-3-one
CID 169623659
5-[(2-propan-2-ylimidazol-1-yl)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1H-pyrazole-3-carboxamide
CID 42519079
5-[(2-propan-2-ylimidazol-1-yl)methyl]-N-[(1R)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1H-pyrazole-3-carboxamide
CID 42519084
5-[(2-propan-2-ylimidazol-1-yl)methyl]-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-pyrazole-3-carboxamide
CID 45230639
N-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 166310300
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}propanamide
CID 56742178

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The IUPAC name of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one (CID 152770786) is 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one.
What is the SMILES notation for 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The canonical SMILES for 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is Cc1[nH]c(C=C2C(=O)NN=C2c2cnccn2)c(C(F)(F)F)c1CCC(=O)n1ccnc1.
What is the InChIKey of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
The InChIKey is KKIMRXJJNJNNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2/c1-11-12(2-3-16(31)30-7-6-25-10-30)17(20(21,22)23)14(27-11)8-13-18(28-29-19(13)32)15-9-24-4-5-26-15/h4-10,27H,2-3H2,1H3,(H,29,32).
What are the key properties of 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one?
4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one has a molecular weight of 443.39 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-imidazol-1-yl-3-oxopropyl)-5-methyl-3-(trifluoromethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrazin-2-yl-1H-pyrazol-5-one is sourced from PubChem (CID 152770786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).