3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile

C12H10N4O — CID 139327471

IUPAC3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(C#N)cc(/C=N\O)c2)cn1
InChIInChI=1S/C12H10N4O/c1-16-8-12(7-14-16)11-3-9(5-13)2-10(4-11)6-15-17/h2-4,6-8,17H,1H3/b15-6-
InChIKeyGPMDJGZVMIPBKT-UUASQNMZSA-N
MW226.24 g/mol
LogP1.77
Rot. Bonds2

About 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile

3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile (PubChem CID 139327471) has the molecular formula C12H10N4O and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile.

Molecular Properties

Compound Name3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile
PubChem CID139327471
Molecular FormulaC12H10N4O
Molecular Weight226.24 g/mol
Exact Mass226.09
IUPAC Name3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile
SMILESCn1cc(-c2cc(C#N)cc(/C=N\O)c2)cn1
InChIInChI=1S/C12H10N4O/c1-16-8-12(7-14-16)11-3-9(5-13)2-10(4-11)6-15-17/h2-4,6-8,17H,1H3/b15-6-
InChIKeyGPMDJGZVMIPBKT-UUASQNMZSA-N
XLogP1.77
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.77
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 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile?
The IUPAC name of 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile (CID 139327471) is 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile.
What is the SMILES notation for 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile?
The canonical SMILES for 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile is Cn1cc(-c2cc(C#N)cc(/C=N\O)c2)cn1.
What is the InChIKey of 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile?
The InChIKey is GPMDJGZVMIPBKT-UUASQNMZSA-N. The full InChI is InChI=1S/C12H10N4O/c1-16-8-12(7-14-16)11-3-9(5-13)2-10(4-11)6-15-17/h2-4,6-8,17H,1H3/b15-6-.
What are the key properties of 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile?
3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile has a molecular weight of 226.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-hydroxyiminomethyl]-5-(1-methylpyrazol-4-yl)benzonitrile is sourced from PubChem (CID 139327471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).