3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

C20H16Cl2N4O2 — CID 135635871

IUPAC3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)c1O
InChIInChI=1S/C20H16Cl2N4O2/c1-2-4-12-5-3-6-13(19(12)27)11-23-26-20(28)18-10-17(24-25-18)15-8-7-14(21)9-16(15)22/h2-3,5-11,27H,1,4H2,(H,24,25)(H,26,28)/b23-11+
InChIKeyWDFIUFHCZVGFBO-FOKLQQMPSA-N
MW415.28 g/mol
LogP4.58
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 135635871) has the molecular formula C20H16Cl2N4O2 and a molecular weight of 415.28 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID135635871
Molecular FormulaC20H16Cl2N4O2
Molecular Weight415.28 g/mol
Exact Mass414.07
IUPAC Name3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)c1O
InChIInChI=1S/C20H16Cl2N4O2/c1-2-4-12-5-3-6-13(19(12)27)11-23-26-20(28)18-10-17(24-25-18)15-8-7-14(21)9-16(15)22/h2-3,5-11,27H,1,4H2,(H,24,25)(H,26,28)/b23-11+
InChIKeyWDFIUFHCZVGFBO-FOKLQQMPSA-N
XLogP4.58
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.28
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 135842092
3-(2,4-dichlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135547185
methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5445489
3-(2-chlorophenyl)-N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 136791878
3-(2,4-dichlorophenyl)-N-[(4-ethylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 3438135
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
4-bromo-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135514316
4-bromo-N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 600326
N-(4-chlorophenyl)-N'-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]oxamide
CID 136822704
3-(4-chlorophenyl)-N-[(E)-(2,4-dichlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6891280
3-(2,4-dichlorophenyl)-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128544
3-benzamido-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135957409

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 135635871) is 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is C=CCc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)c1O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is WDFIUFHCZVGFBO-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H16Cl2N4O2/c1-2-4-12-5-3-6-13(19(12)27)11-23-26-20(28)18-10-17(24-25-18)15-8-7-14(21)9-16(15)22/h2-3,5-11,27H,1,4H2,(H,24,25)(H,26,28)/b23-11+.
What are the key properties of 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 415.28 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135635871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).