(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one

C33H27N5OS — CID 166597272

IUPAC(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one
SMILESCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2cccnc2)cc1
InChIInChI=1S/C33H27N5OS/c1-2-20-40-29-17-15-24(16-18-29)31-26(23-37(35-31)27-11-5-3-6-12-27)21-30-32(25-10-9-19-34-22-25)36-38(33(30)39)28-13-7-4-8-14-28/h3-19,21-23H,2,20H2,1H3/b30-21-
InChIKeyPYYNVAREOLTNIS-OFWBYEQRSA-N
MW541.68 g/mol
LogP7.27
Rot. Bonds8

About (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one

(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one (PubChem CID 166597272) has the molecular formula C33H27N5OS and a molecular weight of 541.68 g/mol. Its IUPAC name is (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one
PubChem CID166597272
Molecular FormulaC33H27N5OS
Molecular Weight541.68 g/mol
Exact Mass541.19
IUPAC Name(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one
SMILESCCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2cccnc2)cc1
InChIInChI=1S/C33H27N5OS/c1-2-20-40-29-17-15-24(16-18-29)31-26(23-37(35-31)27-11-5-3-6-12-27)21-30-32(25-10-9-19-34-22-25)36-38(33(30)39)28-13-7-4-8-14-28/h3-19,21-23H,2,20H2,1H3/b30-21-
InChIKeyPYYNVAREOLTNIS-OFWBYEQRSA-N
XLogP7.27
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3-(4-butylsulfanylphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 6192235
4-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 4700191
(4E)-5-[(4-methylphenyl)sulfanylmethyl]-2-phenyl-4-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]pyrazol-3-one
CID 6390415
4-[[3-[4-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 3291885
5-[(4-chlorophenyl)sulfanylmethyl]-4-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-phenylpyrazol-3-one
CID 4993478
2-[4-oxo-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 3659307
3-(2-methoxyethyl)-5-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3605905
(4Z)-4-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 18806428
(4Z)-4-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 44615339
(4Z)-4-[[3-(4-butoxy-3-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 18806448
(5Z)-3-ethyl-5-[(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2316502
4-[[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-[(4-methylphenyl)sulfanylmethyl]-2-phenylpyrazol-3-one
CID 4700117

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one?
The IUPAC name of (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one (CID 166597272) is (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one?
The canonical SMILES for (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one is CCCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(c3ccccc3)N=C2c2cccnc2)cc1.
What is the InChIKey of (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one?
The InChIKey is PYYNVAREOLTNIS-OFWBYEQRSA-N. The full InChI is InChI=1S/C33H27N5OS/c1-2-20-40-29-17-15-24(16-18-29)31-26(23-37(35-31)27-11-5-3-6-12-27)21-30-32(25-10-9-19-34-22-25)36-38(33(30)39)28-13-7-4-8-14-28/h3-19,21-23H,2,20H2,1H3/b30-21-.
What are the key properties of (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one?
(4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one has a molecular weight of 541.68 g/mol, XLogP of 7.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-phenyl-4-[[1-phenyl-3-(4-propylsulfanylphenyl)pyrazol-4-yl]methylidene]-5-pyridin-3-ylpyrazol-3-one is sourced from PubChem (CID 166597272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).