2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C18H16F3N5O3 — CID 70871651

IUPAC2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC(F)(F)F)c3)n2)cn1
InChIInChI=1S/C18H16F3N5O3/c1-25-10-14(9-22-25)26-6-5-16(27)15(24-26)8-12-3-2-4-13(7-12)23-17(28)29-11-18(19,20)21/h2-7,9-10H,8,11H2,1H3,(H,23,28)
InChIKeyQPLWAWIHWURKST-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.67
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871651) has the molecular formula C18H16F3N5O3 and a molecular weight of 407.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871651
Molecular FormulaC18H16F3N5O3
Molecular Weight407.35 g/mol
Exact Mass407.12
IUPAC Name2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC(F)(F)F)c3)n2)cn1
InChIInChI=1S/C18H16F3N5O3/c1-25-10-14(9-22-25)26-6-5-16(27)15(24-26)8-12-3-2-4-13(7-12)23-17(28)29-11-18(19,20)21/h2-7,9-10H,8,11H2,1H3,(H,23,28)
InChIKeyQPLWAWIHWURKST-UHFFFAOYSA-N
XLogP2.67
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871651) is 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC(F)(F)F)c3)n2)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is QPLWAWIHWURKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3/c1-25-10-14(9-22-25)26-6-5-16(27)15(24-26)8-12-3-2-4-13(7-12)23-17(28)29-11-18(19,20)21/h2-7,9-10H,8,11H2,1H3,(H,23,28).
What are the key properties of 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 407.35 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).