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

C19H18F3N5O3 — CID 70905727

IUPACethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cc2nn(-c3cnn(CC(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C19H18F3N5O3/c1-2-30-18(29)24-14-5-3-4-13(8-14)9-16-17(28)6-7-27(25-16)15-10-23-26(11-15)12-19(20,21)22/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)
InChIKeyZNBRHWVERNXLCI-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.15
Rot. Bonds6

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

ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70905727) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70905727
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Nameethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Cc2nn(-c3cnn(CC(F)(F)F)c3)ccc2=O)c1
InChIInChI=1S/C19H18F3N5O3/c1-2-30-18(29)24-14-5-3-4-13(8-14)9-16-17(28)6-7-27(25-16)15-10-23-26(11-15)12-19(20,21)22/h3-8,10-11H,2,9,12H2,1H3,(H,24,29)
InChIKeyZNBRHWVERNXLCI-UHFFFAOYSA-N
XLogP3.15
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate (CID 70905727) is ethyl 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 ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(Cc2nn(-c3cnn(CC(F)(F)F)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is ZNBRHWVERNXLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-2-30-18(29)24-14-5-3-4-13(8-14)9-16-17(28)6-7-27(25-16)15-10-23-26(11-15)12-19(20,21)22/h3-8,10-11H,2,9,12H2,1H3,(H,24,29).
What are the key properties of ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate?
ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 421.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[4-oxo-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70905727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).