(4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one

C36H30ClN5O4S2 — CID 123156947

IUPAC(4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one
SMILESO=c1c(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)/c(=C/Sc2ccc(Cl)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C36H30ClN5O4S2/c37-28-13-15-31(16-14-28)47-25-34-33(36(43)42(38-34)30-9-5-2-6-10-30)23-27-24-41(29-7-3-1-4-8-29)39-35(27)26-11-17-32(18-12-26)48(44,45)40-19-21-46-22-20-40/h1-18,23-25,38H,19-22H2/b33-23-,34-25-
InChIKeyHDYWSOSCGPZGMZ-WIJSJTPCSA-N
MW696.25 g/mol
LogP5.05
Rot. Bonds8

About (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one

(4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one (PubChem CID 123156947) has the molecular formula C36H30ClN5O4S2 and a molecular weight of 696.25 g/mol. Its IUPAC name is (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name(4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one
PubChem CID123156947
Molecular FormulaC36H30ClN5O4S2
Molecular Weight696.25 g/mol
Exact Mass695.14
IUPAC Name(4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one
SMILESO=c1c(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)/c(=C/Sc2ccc(Cl)cc2)[nH]n1-c1ccccc1
InChIInChI=1S/C36H30ClN5O4S2/c37-28-13-15-31(16-14-28)47-25-34-33(36(43)42(38-34)30-9-5-2-6-10-30)23-27-24-41(29-7-3-1-4-8-29)39-35(27)26-11-17-32(18-12-26)48(44,45)40-19-21-46-22-20-40/h1-18,23-25,38H,19-22H2/b33-23-,34-25-
InChIKeyHDYWSOSCGPZGMZ-WIJSJTPCSA-N
XLogP5.05
TPSA102.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.25
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one with MolForge

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Related Compounds

(4Z)-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-methylidene-2-phenylpyrazolidin-3-one
CID 2318055
2-[5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3826346
3-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3338056
(Z)-1-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-morpholin-4-ylmethanimine
CID 9216828
(5E)-4-methyl-1-(2-methylpropyl)-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19110518
(5E)-1-(2-methoxyethyl)-4-methyl-5-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19110799
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4315391
prop-2-enyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6292439
4-[(E)-2-(4-chlorophenyl)sulfonylethenyl]-1,3-diphenylpyrazole
CID 132942065
4-[[6-[(1,3-diphenylpyrazol-4-yl)methylsulfanyl]-3-pyridinyl]sulfonyl]morpholine
CID 17427652
5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2815340
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3559747

Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one?
The IUPAC name of (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one (CID 123156947) is (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one.
What is the SMILES notation for (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one?
The canonical SMILES for (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one is O=c1c(=C\c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)/c(=C/Sc2ccc(Cl)cc2)[nH]n1-c1ccccc1.
What is the InChIKey of (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one?
The InChIKey is HDYWSOSCGPZGMZ-WIJSJTPCSA-N. The full InChI is InChI=1S/C36H30ClN5O4S2/c37-28-13-15-31(16-14-28)47-25-34-33(36(43)42(38-34)30-9-5-2-6-10-30)23-27-24-41(29-7-3-1-4-8-29)39-35(27)26-11-17-32(18-12-26)48(44,45)40-19-21-46-22-20-40/h1-18,23-25,38H,19-22H2/b33-23-,34-25-.
What are the key properties of (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one?
(4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one has a molecular weight of 696.25 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-5-[(4-chlorophenyl)sulfanylmethylidene]-4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazolidin-3-one is sourced from PubChem (CID 123156947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).