(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

C20H19BrN4O3S — CID 126568709

IUPAC(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(Br)c(CS(C)(=O)=O)c2)cn1
InChIInChI=1S/C20H19BrN4O3S/c1-25-12-16(11-23-25)18-7-8-22-10-14(18)3-6-20(26)24-17-4-5-19(21)15(9-17)13-29(2,27)28/h3-12H,13H2,1-2H3,(H,24,26)/b6-3+
InChIKeyRMCZZGDHUJKWMA-ZZXKWVIFSA-N
MW475.37 g/mol
LogP3.44
Rot. Bonds6

About (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide

(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (PubChem CID 126568709) has the molecular formula C20H19BrN4O3S and a molecular weight of 475.37 g/mol. Its IUPAC name is (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
PubChem CID126568709
Molecular FormulaC20H19BrN4O3S
Molecular Weight475.37 g/mol
Exact Mass474.04
IUPAC Name(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
SMILESCn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(Br)c(CS(C)(=O)=O)c2)cn1
InChIInChI=1S/C20H19BrN4O3S/c1-25-12-16(11-23-25)18-7-8-22-10-14(18)3-6-20(26)24-17-4-5-19(21)15(9-17)13-29(2,27)28/h3-12H,13H2,1-2H3,(H,24,26)/b6-3+
InChIKeyRMCZZGDHUJKWMA-ZZXKWVIFSA-N
XLogP3.44
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.44
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)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide (CID 126568709) is (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is Cn1cc(-c2ccncc2/C=C/C(=O)Nc2ccc(Br)c(CS(C)(=O)=O)c2)cn1.
What is the InChIKey of (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
The InChIKey is RMCZZGDHUJKWMA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C20H19BrN4O3S/c1-25-12-16(11-23-25)18-7-8-22-10-14(18)3-6-20(26)24-17-4-5-19(21)15(9-17)13-29(2,27)28/h3-12H,13H2,1-2H3,(H,24,26)/b6-3+.
What are the key properties of (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide?
(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide has a molecular weight of 475.37 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 126568709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).