4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide

C12H10BrClN4O2 — CID 1275458

IUPAC4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NN=Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C12H10BrClN4O2/c1-18-6-9(13)11(17-18)12(20)16-15-5-7-4-8(14)2-3-10(7)19/h2-6,19H,1H3,(H,16,20)
InChIKeySGNKMXIPEWXYEH-UHFFFAOYSA-N
MW357.60 g/mol
LogP2.31
Rot. Bonds3

About 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide

4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide (PubChem CID 1275458) has the molecular formula C12H10BrClN4O2 and a molecular weight of 357.60 g/mol. Its IUPAC name is 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
PubChem CID1275458
Molecular FormulaC12H10BrClN4O2
Molecular Weight357.60 g/mol
Exact Mass355.97
IUPAC Name4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NN=Cc2cc(Cl)ccc2O)n1
InChIInChI=1S/C12H10BrClN4O2/c1-18-6-9(13)11(17-18)12(20)16-15-5-7-4-8(14)2-3-10(7)19/h2-6,19H,1H3,(H,16,20)
InChIKeySGNKMXIPEWXYEH-UHFFFAOYSA-N
XLogP2.31
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.60
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(5-chloro-2-hydroxyphenyl)-1-methylpyrazole-3-carboxamide
CID 19262709
4-bromo-1-[(4-chlorophenyl)methyl]-N-[(2-hydroxyphenyl)methylideneamino]pyrazole-3-carboxamide
CID 1275394
4-bromo-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1028419
3,4-dibromo-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]benzamide
CID 137361726
4-bromo-1-methyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]pyrazole-3-carboxamide
CID 5397821
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorobenzamide
CID 136766998
1,3-bis[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]urea
CID 135527074
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811413
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-chloro-2-hydroxybenzamide
CID 135615369
4-bromo-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-1-methylpyrazole-3-carboxamide
CID 119056017
4-bromo-1-[(4-bromophenyl)methyl]-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 136858196
4-bromo-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
CID 1275461

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide (CID 1275458) is 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NN=Cc2cc(Cl)ccc2O)n1.
What is the InChIKey of 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
The InChIKey is SGNKMXIPEWXYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN4O2/c1-18-6-9(13)11(17-18)12(20)16-15-5-7-4-8(14)2-3-10(7)19/h2-6,19H,1H3,(H,16,20).
What are the key properties of 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide?
4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide has a molecular weight of 357.60 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 1275458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).