(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide

C28H27N5O3 — CID 24979024

IUPAC(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C28H27N5O3/c1-32(20-26(34)30-24-11-6-12-25(16-24)36-2)27(35)14-13-23-19-33(18-21-8-4-3-5-9-21)31-28(23)22-10-7-15-29-17-22/h3-17,19H,18,20H2,1-2H3,(H,30,34)/b14-13+
InChIKeyBTUXGCHWUDJESW-BUHFOSPRSA-N
MW481.56 g/mol
LogP4.11
Rot. Bonds9

About (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 24979024) has the molecular formula C28H27N5O3 and a molecular weight of 481.56 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID24979024
Molecular FormulaC28H27N5O3
Molecular Weight481.56 g/mol
Exact Mass481.21
IUPAC Name(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)c1
InChIInChI=1S/C28H27N5O3/c1-32(20-26(34)30-24-11-6-12-25(16-24)36-2)27(35)14-13-23-19-33(18-21-8-4-3-5-9-21)31-28(23)22-10-7-15-29-17-22/h3-17,19H,18,20H2,1-2H3,(H,30,34)/b14-13+
InChIKeyBTUXGCHWUDJESW-BUHFOSPRSA-N
XLogP4.11
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 24979024) is (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is COc1cccc(NC(=O)CN(C)C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2cccnc2)c1.
What is the InChIKey of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is BTUXGCHWUDJESW-BUHFOSPRSA-N. The full InChI is InChI=1S/C28H27N5O3/c1-32(20-26(34)30-24-11-6-12-25(16-24)36-2)27(35)14-13-23-19-33(18-21-8-4-3-5-9-21)31-28(23)22-10-7-15-29-17-22/h3-17,19H,18,20H2,1-2H3,(H,30,34)/b14-13+.
What are the key properties of (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 481.56 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 24979024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).