N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide

C23H26N4O3S — CID 58966021

IUPACN-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide
SMILESCC1=NN(c2ccc(NS(C)(=O)=O)cc2)C(=O)C1=C(C)C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H26N4O3S/c1-16(6-7-18-8-12-20(13-9-18)26(3)4)22-17(2)24-27(23(22)28)21-14-10-19(11-15-21)25-31(5,29)30/h6-15,25H,1-5H3
InChIKeyMKBYQAHISCEPFG-UHFFFAOYSA-N
MW438.55 g/mol
LogP3.88
Rot. Bonds6

About N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide

N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide (PubChem CID 58966021) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide
PubChem CID58966021
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC NameN-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide
SMILESCC1=NN(c2ccc(NS(C)(=O)=O)cc2)C(=O)C1=C(C)C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C23H26N4O3S/c1-16(6-7-18-8-12-20(13-9-18)26(3)4)22-17(2)24-27(23(22)28)21-14-10-19(11-15-21)25-31(5,29)30/h6-15,25H,1-5H3
InChIKeyMKBYQAHISCEPFG-UHFFFAOYSA-N
XLogP3.88
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-1,2-diphenylpyrazolidine-3,5-dione
CID 7206806
4-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 6438091
azane;4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
CID 173220120
(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
CID 177488146
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
CID 18339059
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
sodium (4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-(4-sulfophenyl)pyrazole-3-carboxylate
CID 101307897
N-[4-[(E)-3-(azepan-1-yl)-3-oxoprop-1-enyl]phenyl]methanesulfonamide
CID 18149857
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide (CID 58966021) is N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide is CC1=NN(c2ccc(NS(C)(=O)=O)cc2)C(=O)C1=C(C)C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide?
The InChIKey is MKBYQAHISCEPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-16(6-7-18-8-12-20(13-9-18)26(3)4)22-17(2)24-27(23(22)28)21-14-10-19(11-15-21)25-31(5,29)30/h6-15,25H,1-5H3.
What are the key properties of N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide?
N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 58966021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).