(E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C20H20N4O3S — CID 70979873

IUPAC(E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCn1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIInChI=1S/C20H20N4O3S/c1-2-12-24-15-19(14-22-24)28(26,27)18-8-6-17(7-9-18)23-20(25)10-5-16-4-3-11-21-13-16/h3-11,13-15H,2,12H2,1H3,(H,23,25)/b10-5+
InChIKeyNNOFQVDLLONKAU-BJMVGYQFSA-N
MW396.47 g/mol
LogP3.17
Rot. Bonds7

About (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70979873) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70979873
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name(E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCCCn1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1
InChIInChI=1S/C20H20N4O3S/c1-2-12-24-15-19(14-22-24)28(26,27)18-8-6-17(7-9-18)23-20(25)10-5-16-4-3-11-21-13-16/h3-11,13-15H,2,12H2,1H3,(H,23,25)/b10-5+
InChIKeyNNOFQVDLLONKAU-BJMVGYQFSA-N
XLogP3.17
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.17
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-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70979873) is (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is CCCn1cc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cn1.
What is the InChIKey of (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is NNOFQVDLLONKAU-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-2-12-24-15-19(14-22-24)28(26,27)18-8-6-17(7-9-18)23-20(25)10-5-16-4-3-11-21-13-16/h3-11,13-15H,2,12H2,1H3,(H,23,25)/b10-5+.
What are the key properties of (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 396.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70979873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).