5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C16H14ClN3O4 — CID 168539038

IUPAC5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3cc(Cl)cn3)cc2)C(=O)O1
InChIInChI=1S/C16H14ClN3O4/c1-16(2)23-14(21)13(15(22)24-16)8-18-11-3-5-12(6-4-11)20-9-10(17)7-19-20/h3-9,18H,1-2H3
InChIKeyXJDBVCAWYLWWSE-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.66
Rot. Bonds3

About 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168539038) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168539038
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Name5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2ccc(-n3cc(Cl)cn3)cc2)C(=O)O1
InChIInChI=1S/C16H14ClN3O4/c1-16(2)23-14(21)13(15(22)24-16)8-18-11-3-5-12(6-4-11)20-9-10(17)7-19-20/h3-9,18H,1-2H3
InChIKeyXJDBVCAWYLWWSE-UHFFFAOYSA-N
XLogP2.66
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-5-[[4-(triazol-1-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168536951
N-[4-(4-chloropyrazol-1-yl)phenyl]formamide
CID 168653170
2,2-dimethyl-5-[[4-(4-phenylphenyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537073
2,2-dimethyl-5-[(4-pyrimidin-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168537255
2,2-dimethyl-5-[(3,4,5-trichloroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168536672
2,2-dimethyl-5-[(4-phenyldiazenylanilino)methylidene]-1,3-dioxane-4,6-dione
CID 17138504
2,2-dimethyl-5-[[4-(5-methyl-2-pyridinyl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168540428
1-[4-(4-chloropyrazol-1-yl)phenyl]-3-phenylurea
CID 35521242
2,2-dimethyl-5-[[4-(2-methyltetrazol-5-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168538019
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N,N-dimethylbenzamide
CID 17231252
5-[[4-(4-hydroxybenzoyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538877
4-(4-chloropyrazol-1-yl)benzaldehyde
CID 61034878

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168539038) is 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2ccc(-n3cc(Cl)cn3)cc2)C(=O)O1.
What is the InChIKey of 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is XJDBVCAWYLWWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-16(2)23-14(21)13(15(22)24-16)8-18-11-3-5-12(6-4-11)20-9-10(17)7-19-20/h3-9,18H,1-2H3.
What are the key properties of 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 347.76 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-chloropyrazol-1-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168539038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).