N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide

C20H20N4O3S — CID 140772783

IUPACN-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CS(C)(=O)=O)c(-c2cnccc2-c2cnn(C)c2)c1
InChIInChI=1S/C20H20N4O3S/c1-4-20(25)23-16-6-5-14(13-28(3,26)27)18(9-16)19-11-21-8-7-17(19)15-10-22-24(2)12-15/h4-12H,1,13H2,2-3H3,(H,23,25)
InChIKeyURTCLFSPGBQUJC-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.82
Rot. Bonds6

About N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide

N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide (PubChem CID 140772783) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide
PubChem CID140772783
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(CS(C)(=O)=O)c(-c2cnccc2-c2cnn(C)c2)c1
InChIInChI=1S/C20H20N4O3S/c1-4-20(25)23-16-6-5-14(13-28(3,26)27)18(9-16)19-11-21-8-7-17(19)15-10-22-24(2)12-15/h4-12H,1,13H2,2-3H3,(H,23,25)
InChIKeyURTCLFSPGBQUJC-UHFFFAOYSA-N
XLogP2.82
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.82
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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Related Compounds

(E)-N-[4-bromo-3-(methylsulfonylmethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568709
N-[3-[4-(1-cyclopropylpyrazol-4-yl)-3-pyridinyl]-4-(methoxymethyl)phenyl]prop-2-enamide
CID 140772808
(E)-N-[4-(hydroxymethyl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568458
(E)-N-(3-hydroxy-4-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568665
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)prop-2-enamide
CID 126568593
(E)-N-(4-fluoro-3-methoxyphenyl)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568611
N-[4-chloro-3-(1-methylpyrazol-4-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71289968
(E)-N-[2-(2,2-difluoroethyl)-1,3-dihydroisoindol-5-yl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568450
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[4-[(2-sulfanylethylamino)methyl]phenyl]prop-2-enamide
CID 146206057
N-[2-amino-5-[2-(1-methylpyrazol-4-yl)ethyl]phenyl]prop-2-enamide
CID 90333819
(E)-N-[4-(3,3-difluoroazetidin-1-yl)phenyl]-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]prop-2-enamide
CID 126568522
(E)-3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-5-yl]prop-2-enamide
CID 126568394

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide (CID 140772783) is N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CS(C)(=O)=O)c(-c2cnccc2-c2cnn(C)c2)c1.
What is the InChIKey of N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
The InChIKey is URTCLFSPGBQUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-4-20(25)23-16-6-5-14(13-28(3,26)27)18(9-16)19-11-21-8-7-17(19)15-10-22-24(2)12-15/h4-12H,1,13H2,2-3H3,(H,23,25).
What are the key properties of N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide?
N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide has a molecular weight of 396.47 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-(methylsulfonylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 140772783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).