2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

C27H27N5O5S — CID 3823160

IUPAC2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C27H27N5O5S/c28-19-22(27(33)30-9-13-36-14-10-30)17-23-20-32(24-6-2-1-3-7-24)29-26(23)21-5-4-8-25(18-21)38(34,35)31-11-15-37-16-12-31/h1-8,17-18,20H,9-16H2
InChIKeyBHWZFSTUWFHTTL-UHFFFAOYSA-N
MW533.61 g/mol
LogP2.33
Rot. Bonds6

About 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 3823160) has the molecular formula C27H27N5O5S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
PubChem CID3823160
Molecular FormulaC27H27N5O5S
Molecular Weight533.61 g/mol
Exact Mass533.17
IUPAC Name2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCOCC1
InChIInChI=1S/C27H27N5O5S/c28-19-22(27(33)30-9-13-36-14-10-30)17-23-20-32(24-6-2-1-3-7-24)29-26(23)21-5-4-8-25(18-21)38(34,35)31-11-15-37-16-12-31/h1-8,17-18,20H,9-16H2
InChIKeyBHWZFSTUWFHTTL-UHFFFAOYSA-N
XLogP2.33
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
(Z)-2-(benzenesulfonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 18806473
2-cyano-N-(3-imidazol-1-ylpropyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4700609
ethyl (Z)-2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2025355
(Z)-2-cyano-N-ethyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806549
(Z)-2-cyano-N-cyclohexyl-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 18806551
2-cyano-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700640
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-[1-phenyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enamide
CID 98169051
(Z)-2-(4-methylphenyl)sulfonyl-3-[1-phenyl-3-(3-piperidin-1-ylsulfonylphenyl)pyrazol-4-yl]prop-2-enenitrile
CID 18806507
(5E)-4-methyl-5-[[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxo-1-propan-2-ylpyridine-3-carbonitrile
CID 19110276
(Z)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 18806276
3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
CID 4864388

Frequently Asked Questions

What is the IUPAC name of 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The IUPAC name of 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 3823160) is 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The canonical SMILES for 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)N1CCOCC1.
What is the InChIKey of 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
The InChIKey is BHWZFSTUWFHTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5S/c28-19-22(27(33)30-9-13-36-14-10-30)17-23-20-32(24-6-2-1-3-7-24)29-26(23)21-5-4-8-25(18-21)38(34,35)31-11-15-37-16-12-31/h1-8,17-18,20H,9-16H2.
What are the key properties of 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile?
2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 533.61 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 3823160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).