ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C18H18FN5O3 — CID 70912110

IUPACethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(F)c2nn(-c3cnn(C)c3)ccc2=O)c1
InChIInChI=1S/C18H18FN5O3/c1-3-27-18(26)21-13-6-4-5-12(9-13)16(19)17-15(25)7-8-24(22-17)14-10-20-23(2)11-14/h4-11,16H,3H2,1-2H3,(H,21,26)
InChIKeyZZNZUAKFJBDRGT-UHFFFAOYSA-N
MW371.37 g/mol
LogP2.59
Rot. Bonds5

About ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70912110) has the molecular formula C18H18FN5O3 and a molecular weight of 371.37 g/mol. Its IUPAC name is ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70912110
Molecular FormulaC18H18FN5O3
Molecular Weight371.37 g/mol
Exact Mass371.14
IUPAC Nameethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(F)c2nn(-c3cnn(C)c3)ccc2=O)c1
InChIInChI=1S/C18H18FN5O3/c1-3-27-18(26)21-13-6-4-5-12(9-13)16(19)17-15(25)7-8-24(22-17)14-10-20-23(2)11-14/h4-11,16H,3H2,1-2H3,(H,21,26)
InChIKeyZZNZUAKFJBDRGT-UHFFFAOYSA-N
XLogP2.59
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70912110) is ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(F)c2nn(-c3cnn(C)c3)ccc2=O)c1.
What is the InChIKey of ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is ZZNZUAKFJBDRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3/c1-3-27-18(26)21-13-6-4-5-12(9-13)16(19)17-15(25)7-8-24(22-17)14-10-20-23(2)11-14/h4-11,16H,3H2,1-2H3,(H,21,26).
What are the key properties of ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 371.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[fluoro-[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70912110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).