(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

C19H20N6O2 — CID 121072303

IUPAC(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(N2CCN(C(=O)/C=C/c3ccco3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C19H20N6O2/c1-15-21-17(14-18(22-15)25-8-3-7-20-25)23-9-11-24(12-10-23)19(26)6-5-16-4-2-13-27-16/h2-8,13-14H,9-12H2,1H3/b6-5+
InChIKeyLBULPJPJNGANQE-AATRIKPKSA-N
MW364.41 g/mol
LogP1.93
Rot. Bonds4

About (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 121072303) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID121072303
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1nc(N2CCN(C(=O)/C=C/c3ccco3)CC2)cc(-n2cccn2)n1
InChIInChI=1S/C19H20N6O2/c1-15-21-17(14-18(22-15)25-8-3-7-20-25)23-9-11-24(12-10-23)19(26)6-5-16-4-2-13-27-16/h2-8,13-14H,9-12H2,1H3/b6-5+
InChIKeyLBULPJPJNGANQE-AATRIKPKSA-N
XLogP1.93
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-1-[4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 122340199
(E)-3-(furan-2-yl)-1-[4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 121054109
3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122337820
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828
(E)-3-(furan-2-yl)-1-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]prop-2-en-1-one
CID 71791218
3-(furan-2-yl)-1-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 71960841
3-cyclohexyl-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 56699807
1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 122337670
3-(4-methoxyphenyl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122337730
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 122337919
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337733
4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)-N-[2-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122337678

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one (CID 121072303) is (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is Cc1nc(N2CCN(C(=O)/C=C/c3ccco3)CC2)cc(-n2cccn2)n1.
What is the InChIKey of (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LBULPJPJNGANQE-AATRIKPKSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-15-21-17(14-18(22-15)25-8-3-7-20-25)23-9-11-24(12-10-23)19(26)6-5-16-4-2-13-27-16/h2-8,13-14H,9-12H2,1H3/b6-5+.
What are the key properties of (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 364.41 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121072303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).