(4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one

C18H17N3O — CID 3037965

IUPAC(4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one
SMILESCN(C)/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C18H17N3O/c1-20(2)13-16-17(14-9-5-3-6-10-14)19-21(18(16)22)15-11-7-4-8-12-15/h3-13H,1-2H3/b16-13-
InChIKeyCDHLHRHJQPAXLI-SSZFMOIBSA-N
MW291.35 g/mol
LogP2.88
Rot. Bonds3

About (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one

(4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one (PubChem CID 3037965) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one
PubChem CID3037965
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name(4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one
SMILESCN(C)/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIInChI=1S/C18H17N3O/c1-20(2)13-16-17(14-9-5-3-6-10-14)19-21(18(16)22)15-11-7-4-8-12-15/h3-13H,1-2H3/b16-13-
InChIKeyCDHLHRHJQPAXLI-SSZFMOIBSA-N
XLogP2.88
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one?
The IUPAC name of (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one (CID 3037965) is (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one is CN(C)/C=C1\C(=O)N(c2ccccc2)N=C1c1ccccc1.
What is the InChIKey of (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one?
The InChIKey is CDHLHRHJQPAXLI-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H17N3O/c1-20(2)13-16-17(14-9-5-3-6-10-14)19-21(18(16)22)15-11-7-4-8-12-15/h3-13H,1-2H3/b16-13-.
What are the key properties of (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one?
(4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one has a molecular weight of 291.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(dimethylaminomethylidene)-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 3037965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).