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

C20H18F3N7O2 — CID 70109644

IUPAC4-[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
SMILESCc1[nH]c(C=C2NC=CN=C2C2C=NNC2=O)c(C(F)(F)F)c1CCC(=O)c1ncc[nH]1
InChIInChI=1S/C20H18F3N7O2/c1-10-11(2-3-15(31)18-26-6-7-27-18)16(20(21,22)23)13(29-10)8-14-17(25-5-4-24-14)12-9-28-30-19(12)32/h4-9,12,24,29H,2-3H2,1H3,(H,26,27)(H,30,32)
InChIKeyZUSUPVIHQBJHMX-UHFFFAOYSA-N
MW445.41 g/mol
LogP2.47
Rot. Bonds6

About 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

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 (PubChem CID 70109644) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID70109644
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name4-[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
SMILESCc1[nH]c(C=C2NC=CN=C2C2C=NNC2=O)c(C(F)(F)F)c1CCC(=O)c1ncc[nH]1
InChIInChI=1S/C20H18F3N7O2/c1-10-11(2-3-15(31)18-26-6-7-27-18)16(20(21,22)23)13(29-10)8-14-17(25-5-4-24-14)12-9-28-30-19(12)32/h4-9,12,24,29H,2-3H2,1H3,(H,26,27)(H,30,32)
InChIKeyZUSUPVIHQBJHMX-UHFFFAOYSA-N
XLogP2.47
TPSA127.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[nH]c(C=C2NC=CN=C2C2C=NNC2=O)c(C(F)(F)F)c1CCC(=O)c1ncc[nH]1.
What is the InChIKey of 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?
The InChIKey is ZUSUPVIHQBJHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-10-11(2-3-15(31)18-26-6-7-27-18)16(20(21,22)23)13(29-10)8-14-17(25-5-4-24-14)12-9-28-30-19(12)32/h4-9,12,24,29H,2-3H2,1H3,(H,26,27)(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 445.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70109644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).