(E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

C25H22N4O3S — CID 70979162

IUPAC(E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1cc(C)n(-c2cccc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)c2)n1
InChIInChI=1S/C25H22N4O3S/c1-18-15-19(2)29(28-18)22-6-3-7-24(16-22)33(31,32)23-11-9-21(10-12-23)27-25(30)13-8-20-5-4-14-26-17-20/h3-17H,1-2H3,(H,27,30)/b13-8+
InChIKeyZMEURHMQOAHTPT-MDWZMJQESA-N
MW458.54 g/mol
LogP4.37
Rot. Bonds6

About (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 70979162) has the molecular formula C25H22N4O3S and a molecular weight of 458.54 g/mol. Its IUPAC name is (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID70979162
Molecular FormulaC25H22N4O3S
Molecular Weight458.54 g/mol
Exact Mass458.14
IUPAC Name(E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCc1cc(C)n(-c2cccc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)c2)n1
InChIInChI=1S/C25H22N4O3S/c1-18-15-19(2)29(28-18)22-6-3-7-24(16-22)33(31,32)23-11-9-21(10-12-23)27-25(30)13-8-20-5-4-14-26-17-20/h3-17H,1-2H3,(H,27,30)/b13-8+
InChIKeyZMEURHMQOAHTPT-MDWZMJQESA-N
XLogP4.37
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 54.37
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

trans-(1S,2S)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76072411
1-[4-(1-Methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610560
(E)-N-[4-(benzenesulfonyl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 73350708
trans-(1S,2S)-N-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76071764
3-(4-{[2-fluoro-4-(1H-pyrazol-1-yl)benzene]sulfonyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 66610305
trans-(1R,2R)-N-[4-(1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 73890932
trans-(1R,2R)-N-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76311093
trans-(1R,2R)-N-[4-(1-propylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76321979
trans-(1R,2R)-N-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76329161
trans-(1R,2R)-N-[4-(1-ethylpyrazol-4-yl)sulfonylphenyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 76336445
(E)-N-[4-[3-(methanesulfonamido)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978350
(E)-N-[4-(2-methylphenyl)sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70978354

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide (CID 70979162) is (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is Cc1cc(C)n(-c2cccc(S(=O)(=O)c3ccc(NC(=O)/C=C/c4cccnc4)cc3)c2)n1.
What is the InChIKey of (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZMEURHMQOAHTPT-MDWZMJQESA-N. The full InChI is InChI=1S/C25H22N4O3S/c1-18-15-19(2)29(28-18)22-6-3-7-24(16-22)33(31,32)23-11-9-21(10-12-23)27-25(30)13-8-20-5-4-14-26-17-20/h3-17H,1-2H3,(H,27,30)/b13-8+.
What are the key properties of (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 458.54 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[3-(3,5-dimethylpyrazol-1-yl)phenyl]sulfonylphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 70979162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).