(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

C25H24N4O5S — CID 55398829

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N
InChIInChI=1S/C25H24N4O5S/c1-19-23(17-26)24(29(27-19)21-5-3-2-4-6-21)18-34-25(30)12-9-20-7-10-22(11-8-20)35(31,32)28-13-15-33-16-14-28/h2-12H,13-16,18H2,1H3/b12-9+
InChIKeyOAKDTUYCEIQXEY-FMIVXFBMSA-N
MW492.56 g/mol
LogP2.83
Rot. Bonds7

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (PubChem CID 55398829) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
PubChem CID55398829
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N
InChIInChI=1S/C25H24N4O5S/c1-19-23(17-26)24(29(27-19)21-5-3-2-4-6-21)18-34-25(30)12-9-20-7-10-22(11-8-20)35(31,32)28-13-15-33-16-14-28/h2-12H,13-16,18H2,1H3/b12-9+
InChIKeyOAKDTUYCEIQXEY-FMIVXFBMSA-N
XLogP2.83
TPSA114.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 16588900
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42004038
(5-methyl-1,3,4-oxadiazol-2-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790100
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
naphthalen-1-ylmethyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6053384
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641178
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 46606321
[2-[butyl(methyl)amino]-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 9340017
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)butanoate
CID 55403187
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
[2-(4-chlorophenyl)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 3508397

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate (CID 55398829) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is Cc1nn(-c2ccccc2)c(COC(=O)/C=C/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
The InChIKey is OAKDTUYCEIQXEY-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-19-23(17-26)24(29(27-19)21-5-3-2-4-6-21)18-34-25(30)12-9-20-7-10-22(11-8-20)35(31,32)28-13-15-33-16-14-28/h2-12H,13-16,18H2,1H3/b12-9+.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate has a molecular weight of 492.56 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate is sourced from PubChem (CID 55398829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).