2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate

C21H22F3N5O3 — CID 53307676

IUPAC2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cnn(CC(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C21H22F3N5O3/c1-14(2)12-32-20(31)26-16-5-3-4-15(8-16)9-18-19(30)6-7-29(27-18)17-10-25-28(11-17)13-21(22,23)24/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,26,31)
InChIKeyYBZHEDFVMXYMSB-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.79
Rot. Bonds7

About 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate

2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 53307676) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID53307676
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2nn(-c3cnn(CC(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C21H22F3N5O3/c1-14(2)12-32-20(31)26-16-5-3-4-15(8-16)9-18-19(30)6-7-29(27-18)17-10-25-28(11-17)13-21(22,23)24/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,26,31)
InChIKeyYBZHEDFVMXYMSB-UHFFFAOYSA-N
XLogP3.79
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate (CID 53307676) is 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(Cc2nn(-c3cnn(CC(F)(F)F)c3)ccc2=O)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is YBZHEDFVMXYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-14(2)12-32-20(31)26-16-5-3-4-15(8-16)9-18-19(30)6-7-29(27-18)17-10-25-28(11-17)13-21(22,23)24/h3-8,10-11,14H,9,12-13H2,1-2H3,(H,26,31).
What are the key properties of 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 449.43 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53307676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).