N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide

C20H19BrN4O2 — CID 42648064

IUPACN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrN4O2/c1-13-18(14(2)25(24-13)12-15-6-4-3-5-7-15)11-22-23-20(27)17-10-16(21)8-9-19(17)26/h3-11,26H,12H2,1-2H3,(H,23,27)/b22-11-
InChIKeyQTTOKDHAUDGQEE-JJFYIABZSA-N
MW427.30 g/mol
LogP3.78
Rot. Bonds5

About N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide

N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide (PubChem CID 42648064) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide
PubChem CID42648064
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC NameN-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1cc(Br)ccc1O
InChIInChI=1S/C20H19BrN4O2/c1-13-18(14(2)25(24-13)12-15-6-4-3-5-7-15)11-22-23-20(27)17-10-16(21)8-9-19(17)26/h3-11,26H,12H2,1-2H3,(H,23,27)/b22-11-
InChIKeyQTTOKDHAUDGQEE-JJFYIABZSA-N
XLogP3.78
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide?
The IUPAC name of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide (CID 42648064) is N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide.
What is the SMILES notation for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide?
The canonical SMILES for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide is Cc1nn(Cc2ccccc2)c(C)c1/C=N\NC(=O)c1cc(Br)ccc1O.
What is the InChIKey of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide?
The InChIKey is QTTOKDHAUDGQEE-JJFYIABZSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c1-13-18(14(2)25(24-13)12-15-6-4-3-5-7-15)11-22-23-20(27)17-10-16(21)8-9-19(17)26/h3-11,26H,12H2,1-2H3,(H,23,27)/b22-11-.
What are the key properties of N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide?
N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide has a molecular weight of 427.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-5-bromo-2-hydroxybenzamide is sourced from PubChem (CID 42648064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).