2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C21H14BrN7O — CID 168572255

IUPAC2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-n2cc(Br)cn2)[nH]c1=O
InChIInChI=1S/C21H14BrN7O/c22-16-12-25-29(13-16)18-9-5-4-8-15(18)11-24-28-21-26-19(14-6-2-1-3-7-14)17(10-23)20(30)27-21/h1-9,11-13H,(H2,26,27,28,30)
InChIKeyRNRQDOMYGOGGQP-UHFFFAOYSA-N
MW460.30 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 168572255) has the molecular formula C21H14BrN7O and a molecular weight of 460.30 g/mol. Its IUPAC name is 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID168572255
Molecular FormulaC21H14BrN7O
Molecular Weight460.30 g/mol
Exact Mass459.04
IUPAC Name2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-n2cc(Br)cn2)[nH]c1=O
InChIInChI=1S/C21H14BrN7O/c22-16-12-25-29(13-16)18-9-5-4-8-15(18)11-24-28-21-26-19(14-6-2-1-3-7-14)17(10-23)20(30)27-21/h1-9,11-13H,(H2,26,27,28,30)
InChIKeyRNRQDOMYGOGGQP-UHFFFAOYSA-N
XLogP3.70
TPSA111.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.30
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}, {'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 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 168572255) is 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(NN=Cc2ccccc2-n2cc(Br)cn2)[nH]c1=O.
What is the InChIKey of 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is RNRQDOMYGOGGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN7O/c22-16-12-25-29(13-16)18-9-5-4-8-15(18)11-24-28-21-26-19(14-6-2-1-3-7-14)17(10-23)20(30)27-21/h1-9,11-13H,(H2,26,27,28,30).
What are the key properties of 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 460.30 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-bromopyrazol-1-yl)phenyl]methylidene]hydrazinyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168572255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).