1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile

C11H7BrN4O — CID 87266311

IUPAC1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(/C=N/O)cc2Br)c1
InChIInChI=1S/C11H7BrN4O/c12-10-3-8(6-15-17)1-2-11(10)16-7-9(4-13)5-14-16/h1-3,5-7,17H/b15-6+
InChIKeyCPQWXLOMJPSOST-GIDUJCDVSA-N
MW291.11 g/mol
LogP2.31
Rot. Bonds2

About 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile

1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile (PubChem CID 87266311) has the molecular formula C11H7BrN4O and a molecular weight of 291.11 g/mol. Its IUPAC name is 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile
PubChem CID87266311
Molecular FormulaC11H7BrN4O
Molecular Weight291.11 g/mol
Exact Mass289.98
IUPAC Name1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(/C=N/O)cc2Br)c1
InChIInChI=1S/C11H7BrN4O/c12-10-3-8(6-15-17)1-2-11(10)16-7-9(4-13)5-14-16/h1-3,5-7,17H/b15-6+
InChIKeyCPQWXLOMJPSOST-GIDUJCDVSA-N
XLogP2.31
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile (CID 87266311) is 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(/C=N/O)cc2Br)c1.
What is the InChIKey of 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile?
The InChIKey is CPQWXLOMJPSOST-GIDUJCDVSA-N. The full InChI is InChI=1S/C11H7BrN4O/c12-10-3-8(6-15-17)1-2-11(10)16-7-9(4-13)5-14-16/h1-3,5-7,17H/b15-6+.
What are the key properties of 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile?
1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile has a molecular weight of 291.11 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[(E)-hydroxyiminomethyl]phenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 87266311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).