(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride

C32H43ClN6O6S2 — CID 159414588

IUPAC(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(S(C)(=O)=O)N=C2C)cc1.CCN(CC)c1ccc(/C=C2\C(=O)NN=C2C)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C16H21N3O3S.C15H19N3O.CH3ClO2S/c1-5-18(6-2)14-9-7-13(8-10-14)11-15-12(3)17-19(16(15)20)23(4,21)22;1-4-18(5-2)13-8-6-12(7-9-13)10-14-11(3)16-17-15(14)19;1-5(2,3)4/h7-11H,5-6H2,1-4H3;6-10H,4-5H2,1-3H3,(H,17,19);1H3/b15-11-;14-10-;
InChIKeyLOZRISCDLRGGID-HDYJMDIBSA-N
MW707.32 g/mol
LogP4.70
Rot. Bonds9

About (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride

(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride (PubChem CID 159414588) has the molecular formula C32H43ClN6O6S2 and a molecular weight of 707.32 g/mol. Its IUPAC name is (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride.

Molecular Properties

Compound Name(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride
PubChem CID159414588
Molecular FormulaC32H43ClN6O6S2
Molecular Weight707.32 g/mol
Exact Mass706.24
IUPAC Name(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride
SMILESCCN(CC)c1ccc(/C=C2\C(=O)N(S(C)(=O)=O)N=C2C)cc1.CCN(CC)c1ccc(/C=C2\C(=O)NN=C2C)cc1.CS(=O)(=O)Cl
InChIInChI=1S/C16H21N3O3S.C15H19N3O.CH3ClO2S/c1-5-18(6-2)14-9-7-13(8-10-14)11-15-12(3)17-19(16(15)20)23(4,21)22;1-4-18(5-2)13-8-6-12(7-9-13)10-14-11(3)16-17-15(14)19;1-5(2,3)4/h7-11H,5-6H2,1-4H3;6-10H,4-5H2,1-3H3,(H,17,19);1H3/b15-11-;14-10-;
InChIKeyLOZRISCDLRGGID-HDYJMDIBSA-N
XLogP4.70
TPSA148.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.32
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride?
The IUPAC name of (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride (CID 159414588) is (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride.
What is the SMILES notation for (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride?
The canonical SMILES for (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride is CCN(CC)c1ccc(/C=C2\C(=O)N(S(C)(=O)=O)N=C2C)cc1.CCN(CC)c1ccc(/C=C2\C(=O)NN=C2C)cc1.CS(=O)(=O)Cl.
What is the InChIKey of (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride?
The InChIKey is LOZRISCDLRGGID-HDYJMDIBSA-N. The full InChI is InChI=1S/C16H21N3O3S.C15H19N3O.CH3ClO2S/c1-5-18(6-2)14-9-7-13(8-10-14)11-15-12(3)17-19(16(15)20)23(4,21)22;1-4-18(5-2)13-8-6-12(7-9-13)10-14-11(3)16-17-15(14)19;1-5(2,3)4/h7-11H,5-6H2,1-4H3;6-10H,4-5H2,1-3H3,(H,17,19);1H3/b15-11-;14-10-;.
What are the key properties of (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride?
(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride has a molecular weight of 707.32 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(diethylamino)phenyl]methylidene]-5-methyl-2-methylsulfonylpyrazol-3-one;(4Z)-4-[[4-(diethylamino)phenyl]methylidene]-3-methyl-1H-pyrazol-5-one;methanesulfonyl chloride is sourced from PubChem (CID 159414588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).