(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one

C19H14ClN5O — CID 74983114

IUPAC(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one
SMILESNC1=NNC(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O/c20-14-8-6-12(7-9-14)17-13(10-16-18(21)22-23-19(16)26)11-25(24-17)15-4-2-1-3-5-15/h1-11H,(H2,21,22)(H,23,26)/b16-10+
InChIKeyBNPPLYVWRXZJDH-MHWRWJLKSA-N
MW363.81 g/mol
LogP2.98
Rot. Bonds3

About (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one

(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one (PubChem CID 74983114) has the molecular formula C19H14ClN5O and a molecular weight of 363.81 g/mol. Its IUPAC name is (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one
PubChem CID74983114
Molecular FormulaC19H14ClN5O
Molecular Weight363.81 g/mol
Exact Mass363.09
IUPAC Name(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one
SMILESNC1=NNC(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H14ClN5O/c20-14-8-6-12(7-9-14)17-13(10-16-18(21)22-23-19(16)26)11-25(24-17)15-4-2-1-3-5-15/h1-11H,(H2,21,22)(H,23,26)/b16-10+
InChIKeyBNPPLYVWRXZJDH-MHWRWJLKSA-N
XLogP2.98
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one?
The IUPAC name of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one (CID 74983114) is (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one is NC1=NNC(=O)/C1=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one?
The InChIKey is BNPPLYVWRXZJDH-MHWRWJLKSA-N. The full InChI is InChI=1S/C19H14ClN5O/c20-14-8-6-12(7-9-14)17-13(10-16-18(21)22-23-19(16)26)11-25(24-17)15-4-2-1-3-5-15/h1-11H,(H2,21,22)(H,23,26)/b16-10+.
What are the key properties of (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one?
(4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one has a molecular weight of 363.81 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-amino-4-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 74983114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).