(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide

C20H15ClN6OS — CID 74983118

IUPAC(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(N)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H15ClN6OS/c21-14-8-6-12(7-9-14)17-13(11-26(24-17)15-4-2-1-3-5-15)10-16-18(22)25-27(19(16)28)20(23)29/h1-11H,(H2,22,25)(H2,23,29)/b16-10+
InChIKeyJMXHEWBMQIUXCL-MHWRWJLKSA-N
MW422.90 g/mol
LogP2.93
Rot. Bonds3

About (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide

(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide (PubChem CID 74983118) has the molecular formula C20H15ClN6OS and a molecular weight of 422.90 g/mol. Its IUPAC name is (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide
PubChem CID74983118
Molecular FormulaC20H15ClN6OS
Molecular Weight422.90 g/mol
Exact Mass422.07
IUPAC Name(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide
SMILESNC(=S)N1N=C(N)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H15ClN6OS/c21-14-8-6-12(7-9-14)17-13(11-26(24-17)15-4-2-1-3-5-15)10-16-18(22)25-27(19(16)28)20(23)29/h1-11H,(H2,22,25)(H2,23,29)/b16-10+
InChIKeyJMXHEWBMQIUXCL-MHWRWJLKSA-N
XLogP2.93
TPSA102.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 52.93
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide?
The IUPAC name of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide (CID 74983118) is (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide.
What is the SMILES notation for (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide?
The canonical SMILES for (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide is NC(=S)N1N=C(N)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide?
The InChIKey is JMXHEWBMQIUXCL-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H15ClN6OS/c21-14-8-6-12(7-9-14)17-13(11-26(24-17)15-4-2-1-3-5-15)10-16-18(22)25-27(19(16)28)20(23)29/h1-11H,(H2,22,25)(H2,23,29)/b16-10+.
What are the key properties of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide?
(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide has a molecular weight of 422.90 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-oxopyrazole-1-carbothioamide is sourced from PubChem (CID 74983118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).