(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one

C21H19F2N5O — CID 122341680

IUPAC(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)ccc1F)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C21H19F2N5O/c22-17-4-5-18(23)16(15-17)3-8-21(29)28-13-11-27(12-14-28)20-7-6-19(24-25-20)26-9-1-2-10-26/h1-10,15H,11-14H2/b8-3+
InChIKeyVMJKELVMFSGEHD-FPYGCLRLSA-N
MW395.41 g/mol
LogP2.91
Rot. Bonds4

About (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 122341680) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID122341680
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(F)ccc1F)N1CCN(c2ccc(-n3cccc3)nn2)CC1
InChIInChI=1S/C21H19F2N5O/c22-17-4-5-18(23)16(15-17)3-8-21(29)28-13-11-27(12-14-28)20-7-6-19(24-25-20)26-9-1-2-10-26/h1-10,15H,11-14H2/b8-3+
InChIKeyVMJKELVMFSGEHD-FPYGCLRLSA-N
XLogP2.91
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-difluorophenyl)-1-[4-[6-(ethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351801
(E)-3-(2,5-difluorophenyl)-1-[4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350027
3-(2-fluorophenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 84925595
(E)-3-(2-methylphenyl)-1-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 122341331
3-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-pyrrol-1-ylpyridazine
CID 122341720
(E)-3-(2-chlorophenyl)-1-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 122342356
(E)-3-(4-fluorophenyl)-1-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 75462658
(E)-1-(4-acetylpiperazin-1-yl)-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 11109165
N-(4-chlorophenyl)-4-(6-pyrrol-1-ylpyridazin-3-yl)piperazine-1-carboxamide
CID 122341455
(E)-3-(4-chlorophenyl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122336477
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122341598
3-(4-fluorophenyl)-1-[4-(6-pyridin-3-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 71961516

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one (CID 122341680) is (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(F)ccc1F)N1CCN(c2ccc(-n3cccc3)nn2)CC1.
What is the InChIKey of (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VMJKELVMFSGEHD-FPYGCLRLSA-N. The full InChI is InChI=1S/C21H19F2N5O/c22-17-4-5-18(23)16(15-17)3-8-21(29)28-13-11-27(12-14-28)20-7-6-19(24-25-20)26-9-1-2-10-26/h1-10,15H,11-14H2/b8-3+.
What are the key properties of (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 395.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-difluorophenyl)-1-[4-(6-pyrrol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122341680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).