(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C25H21N5O2S — CID 55388992

IUPAC(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESNC(=O)CSc1ccccc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C25H21N5O2S/c26-23(31)17-33-22-11-5-4-10-21(22)28-24(32)13-12-19-16-30(20-8-2-1-3-9-20)29-25(19)18-7-6-14-27-15-18/h1-16H,17H2,(H2,26,31)(H,28,32)/b13-12+
InChIKeyYSFYYUIEFUVKRM-OUKQBFOZSA-N
MW455.54 g/mol
LogP4.16
Rot. Bonds8

About (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 55388992) has the molecular formula C25H21N5O2S and a molecular weight of 455.54 g/mol. Its IUPAC name is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID55388992
Molecular FormulaC25H21N5O2S
Molecular Weight455.54 g/mol
Exact Mass455.14
IUPAC Name(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESNC(=O)CSc1ccccc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C25H21N5O2S/c26-23(31)17-33-22-11-5-4-10-21(22)28-24(32)13-12-19-16-30(20-8-2-1-3-9-20)29-25(19)18-7-6-14-27-15-18/h1-16H,17H2,(H2,26,31)(H,28,32)/b13-12+
InChIKeyYSFYYUIEFUVKRM-OUKQBFOZSA-N
XLogP4.16
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76877643
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]amino]benzamide
CID 56515256
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-[1-[4-(propanoylamino)phenyl]ethyl]prop-2-enamide
CID 55675361
(E)-N-(3-nitrophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9411141
(E)-N-(3-ethynylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 30779165
(E)-N-(3-methoxypropyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35742758
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-(6-pyrazol-1-yl-3-pyridinyl)prop-2-enamide
CID 46554236

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 55388992) is (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is NC(=O)CSc1ccccc1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is YSFYYUIEFUVKRM-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H21N5O2S/c26-23(31)17-33-22-11-5-4-10-21(22)28-24(32)13-12-19-16-30(20-8-2-1-3-9-20)29-25(19)18-7-6-14-27-15-18/h1-16H,17H2,(H2,26,31)(H,28,32)/b13-12+.
What are the key properties of (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 455.54 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55388992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).