(E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide

C24H21N3OS — CID 19973545

IUPAC(E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn[nH]c1-c1cccs1)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-23(14-13-20-17-25-27-24(20)22-12-7-15-29-22)26-21(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-15,17,21H,16H2,(H,25,27)(H,26,28)/b14-13+
InChIKeyPCAUEVGCSUDMQT-BUHFOSPRSA-N
MW399.52 g/mol
LogP5.25
Rot. Bonds7

About (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide

(E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide (PubChem CID 19973545) has the molecular formula C24H21N3OS and a molecular weight of 399.52 g/mol. Its IUPAC name is (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide
PubChem CID19973545
Molecular FormulaC24H21N3OS
Molecular Weight399.52 g/mol
Exact Mass399.14
IUPAC Name(E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide
SMILESO=C(/C=C/c1cn[nH]c1-c1cccs1)NC(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C24H21N3OS/c28-23(14-13-20-17-25-27-24(20)22-12-7-15-29-22)26-21(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-15,17,21H,16H2,(H,25,27)(H,26,28)/b14-13+
InChIKeyPCAUEVGCSUDMQT-BUHFOSPRSA-N
XLogP5.25
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-1-(3-thiophenyl)-2-propanamine
CID 16190435
N-cyclohexyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 44406074
5-methyl-N'-[(3-phenyl-1H-pyrazol-4-yl)methylene]-3-thiophenecarbohydrazide
CID 135401430
N'-[(3-phenyl-1H-pyrazol-4-yl)methylene]-2-thiophenecarbohydrazide
CID 135521503
[4-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 24792095
1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-thienylcarbonyl)piperazine
CID 24793141
N-phenethyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 44406013
N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 95265878
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 60767575
(8aR,11aS)-1-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
CID 110201595
4-Phenyl-5-{[3-(thiophen-2-YL)-1H-pyrazol-4-YL]methyl}-1,5-diazecan-2-one
CID 110200155
(E)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 1312341

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide (CID 19973545) is (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide is O=C(/C=C/c1cn[nH]c1-c1cccs1)NC(Cc1ccccc1)c1ccccc1.
What is the InChIKey of (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide?
The InChIKey is PCAUEVGCSUDMQT-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H21N3OS/c28-23(14-13-20-17-25-27-24(20)22-12-7-15-29-22)26-21(19-10-5-2-6-11-19)16-18-8-3-1-4-9-18/h1-15,17,21H,16H2,(H,25,27)(H,26,28)/b14-13+.
What are the key properties of (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide?
(E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide has a molecular weight of 399.52 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,2-diphenylethyl)-3-(5-thiophen-2-yl-1H-pyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19973545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).