1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione

C27H22ClN5O2 — CID 2816709

IUPAC1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(N2CC(=O)N(N=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C27H22ClN5O2/c1-19-7-13-23(14-8-19)31-17-26(35)33(18-25(31)34)29-15-21-16-32(24-5-3-2-4-6-24)30-27(21)20-9-11-22(28)12-10-20/h2-16H,17-18H2,1H3
InChIKeyNGYKAUYSNYJQEW-UHFFFAOYSA-N
MW483.96 g/mol
LogP4.71
Rot. Bonds5

About 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione

1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione (PubChem CID 2816709) has the molecular formula C27H22ClN5O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione
PubChem CID2816709
Molecular FormulaC27H22ClN5O2
Molecular Weight483.96 g/mol
Exact Mass483.15
IUPAC Name1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione
SMILESCc1ccc(N2CC(=O)N(N=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)CC2=O)cc1
InChIInChI=1S/C27H22ClN5O2/c1-19-7-13-23(14-8-19)31-17-26(35)33(18-25(31)34)29-15-21-16-32(24-5-3-2-4-6-24)30-27(21)20-9-11-22(28)12-10-20/h2-16H,17-18H2,1H3
InChIKeyNGYKAUYSNYJQEW-UHFFFAOYSA-N
XLogP4.71
TPSA70.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.96
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione?
The IUPAC name of 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione (CID 2816709) is 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione.
What is the SMILES notation for 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione?
The canonical SMILES for 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione is Cc1ccc(N2CC(=O)N(N=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)CC2=O)cc1.
What is the InChIKey of 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione?
The InChIKey is NGYKAUYSNYJQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2/c1-19-7-13-23(14-8-19)31-17-26(35)33(18-25(31)34)29-15-21-16-32(24-5-3-2-4-6-24)30-27(21)20-9-11-22(28)12-10-20/h2-16H,17-18H2,1H3.
What are the key properties of 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione?
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione has a molecular weight of 483.96 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-(4-methylphenyl)piperazine-2,5-dione is sourced from PubChem (CID 2816709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).