N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C26H21FN4O2S — CID 76877643

IUPACN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESNC(=O)CSc1ccccc1NC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c27-20-13-10-18(11-14-20)26-19(16-31(30-26)21-6-2-1-3-7-21)12-15-25(33)29-22-8-4-5-9-23(22)34-17-24(28)32/h1-16H,17H2,(H2,28,32)(H,29,33)
InChIKeyRZHYWQDBGSGXPG-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.91
Rot. Bonds8

About N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 76877643) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID76877643
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC NameN-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESNC(=O)CSc1ccccc1NC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c27-20-13-10-18(11-14-20)26-19(16-31(30-26)21-6-2-1-3-7-21)12-15-25(33)29-22-8-4-5-9-23(22)34-17-24(28)32/h1-16H,17H2,(H2,28,32)(H,29,33)
InChIKeyRZHYWQDBGSGXPG-UHFFFAOYSA-N
XLogP4.91
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55388992
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2360671
(E)-N-(3,5-dimethylphenyl)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2558829
3-[[(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]-2,2-dimethylpropanamide
CID 60555560
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9300145
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 8820363
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 7924061
3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 4836554
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
(E)-4-[2-(2-amino-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 54868379

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 76877643) is N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is NC(=O)CSc1ccccc1NC(=O)C=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is RZHYWQDBGSGXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c27-20-13-10-18(11-14-20)26-19(16-31(30-26)21-6-2-1-3-7-21)12-15-25(33)29-22-8-4-5-9-23(22)34-17-24(28)32/h1-16H,17H2,(H2,28,32)(H,29,33).
What are the key properties of N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 472.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 76877643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).