(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one

C22H17N3OS — CID 8854297

IUPAC(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1cccnc1
InChIInChI=1S/C22H17N3OS/c26-20(18-8-4-12-23-14-18)11-10-19-16-25(15-17-6-2-1-3-7-17)24-22(19)21-9-5-13-27-21/h1-14,16H,15H2/b11-10+
InChIKeyLZUFEZASUFJTBV-ZHACJKMWSA-N
MW371.47 g/mol
LogP4.95
Rot. Bonds6

About (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one

(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one (PubChem CID 8854297) has the molecular formula C22H17N3OS and a molecular weight of 371.47 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
PubChem CID8854297
Molecular FormulaC22H17N3OS
Molecular Weight371.47 g/mol
Exact Mass371.11
IUPAC Name(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
SMILESO=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1cccnc1
InChIInChI=1S/C22H17N3OS/c26-20(18-8-4-12-23-14-18)11-10-19-16-25(15-17-6-2-1-3-7-17)24-22(19)21-9-5-13-27-21/h1-14,16H,15H2/b11-10+
InChIKeyLZUFEZASUFJTBV-ZHACJKMWSA-N
XLogP4.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967109
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7947167
(E)-N-[(4-aminopyrimidin-5-yl)methyl]-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 75384214
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26683303
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-[1-(furan-3-carbonyl)piperidin-4-yl]prop-2-enamide
CID 46539697
2-(4-methyl-2-oxo-1,3-thiazol-3-yl)ethyl (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 46606686
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-ethyl-N-methylprop-2-enamide
CID 134005696
N'-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]oxamide
CID 9120952

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one (CID 8854297) is (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one is O=C(/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)c1cccnc1.
What is the InChIKey of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one?
The InChIKey is LZUFEZASUFJTBV-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H17N3OS/c26-20(18-8-4-12-23-14-18)11-10-19-16-25(15-17-6-2-1-3-7-17)24-22(19)21-9-5-13-27-21/h1-14,16H,15H2/b11-10+.
What are the key properties of (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one?
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one has a molecular weight of 371.47 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 8854297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).