(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

C26H25N5O3S — CID 55972978

IUPAC(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)/C=C/c3cn(Cc4ccccc4)nc3-c3cccs3)CC2)on1
InChIInChI=1S/C26H25N5O3S/c1-19-16-22(34-28-19)26(33)30-13-11-29(12-14-30)24(32)10-9-21-18-31(17-20-6-3-2-4-7-20)27-25(21)23-8-5-15-35-23/h2-10,15-16,18H,11-14,17H2,1H3/b10-9+
InChIKeyVDGWNKPAHAXBBB-MDZDMXLPSA-N
MW487.59 g/mol
LogP3.95
Rot. Bonds6

About (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 55972978) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID55972978
Molecular FormulaC26H25N5O3S
Molecular Weight487.59 g/mol
Exact Mass487.17
IUPAC Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(C(=O)N2CCN(C(=O)/C=C/c3cn(Cc4ccccc4)nc3-c3cccs3)CC2)on1
InChIInChI=1S/C26H25N5O3S/c1-19-16-22(34-28-19)26(33)30-13-11-29(12-14-30)24(32)10-9-21-18-31(17-20-6-3-2-4-7-20)27-25(21)23-8-5-15-35-23/h2-10,15-16,18H,11-14,17H2,1H3/b10-9+
InChIKeyVDGWNKPAHAXBBB-MDZDMXLPSA-N
XLogP3.95
TPSA84.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one (CID 55972978) is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is Cc1cc(C(=O)N2CCN(C(=O)/C=C/c3cn(Cc4ccccc4)nc3-c3cccs3)CC2)on1.
What is the InChIKey of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is VDGWNKPAHAXBBB-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-19-16-22(34-28-19)26(33)30-13-11-29(12-14-30)24(32)10-9-21-18-31(17-20-6-3-2-4-7-20)27-25(21)23-8-5-15-35-23/h2-10,15-16,18H,11-14,17H2,1H3/b10-9+.
What are the key properties of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 487.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55972978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).