N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide

C19H18BrN7O — CID 53324696

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESCC(C)CN(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1nc(C#N)ncc1Br
InChIInChI=1S/C19H18BrN7O/c1-12(2)11-27(18-14(20)10-22-17(9-21)23-18)26-19(28)16-8-15(24-25-16)13-6-4-3-5-7-13/h3-8,10,12H,11H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyOVSWKZXANMTGNU-UHFFFAOYSA-N
MW440.31 g/mol
LogP3.31
Rot. Bonds6

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 53324696) has the molecular formula C19H18BrN7O and a molecular weight of 440.31 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID53324696
Molecular FormulaC19H18BrN7O
Molecular Weight440.31 g/mol
Exact Mass439.08
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESCC(C)CN(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1nc(C#N)ncc1Br
InChIInChI=1S/C19H18BrN7O/c1-12(2)11-27(18-14(20)10-22-17(9-21)23-18)26-19(28)16-8-15(24-25-16)13-6-4-3-5-7-13/h3-8,10,12H,11H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyOVSWKZXANMTGNU-UHFFFAOYSA-N
XLogP3.31
TPSA110.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 53324696) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide is CC(C)CN(NC(=O)c1cc(-c2ccccc2)n[nH]1)c1nc(C#N)ncc1Br.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is OVSWKZXANMTGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN7O/c1-12(2)11-27(18-14(20)10-22-17(9-21)23-18)26-19(28)16-8-15(24-25-16)13-6-4-3-5-7-13/h3-8,10,12H,11H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 440.31 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 53324696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).