N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide

C20H17ClF3N7O — CID 46915667

IUPACN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C20H17ClF3N7O/c1-12(2)11-31(18-15(21)10-26-17(9-25)27-18)29-19(32)13-3-5-14(6-4-13)30-8-7-16(28-30)20(22,23)24/h3-8,10,12H,11H2,1-2H3,(H,29,32)
InChIKeyKYWDWISHTPMEPH-UHFFFAOYSA-N
MW463.85 g/mol
LogP4.01
Rot. Bonds6

About N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide

N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide (PubChem CID 46915667) has the molecular formula C20H17ClF3N7O and a molecular weight of 463.85 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide
PubChem CID46915667
Molecular FormulaC20H17ClF3N7O
Molecular Weight463.85 g/mol
Exact Mass463.11
IUPAC NameN'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide
SMILESCC(C)CN(NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1nc(C#N)ncc1Cl
InChIInChI=1S/C20H17ClF3N7O/c1-12(2)11-31(18-15(21)10-26-17(9-25)27-18)29-19(32)13-3-5-14(6-4-13)30-8-7-16(28-30)20(22,23)24/h3-8,10,12H,11H2,1-2H3,(H,29,32)
InChIKeyKYWDWISHTPMEPH-UHFFFAOYSA-N
XLogP4.01
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide?
The IUPAC name of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide (CID 46915667) is N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide.
What is the SMILES notation for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide?
The canonical SMILES for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide is CC(C)CN(NC(=O)c1ccc(-n2ccc(C(F)(F)F)n2)cc1)c1nc(C#N)ncc1Cl.
What is the InChIKey of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide?
The InChIKey is KYWDWISHTPMEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7O/c1-12(2)11-31(18-15(21)10-26-17(9-25)27-18)29-19(32)13-3-5-14(6-4-13)30-8-7-16(28-30)20(22,23)24/h3-8,10,12H,11H2,1-2H3,(H,29,32).
What are the key properties of N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide?
N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide has a molecular weight of 463.85 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanopyrimidin-4-yl)-N'-(2-methylpropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzohydrazide is sourced from PubChem (CID 46915667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).