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

C22H24FN5O4 — CID 70871737

IUPAC(4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC4(F)CCOCC4)c3)n2)cn1
InChIInChI=1S/C22H24FN5O4/c1-27-14-18(13-24-27)28-8-5-20(29)19(26-28)12-16-3-2-4-17(11-16)25-21(30)32-15-22(23)6-9-31-10-7-22/h2-5,8,11,13-14H,6-7,9-10,12,15H2,1H3,(H,25,30)
InChIKeyRVKNOGJGMXRUJD-UHFFFAOYSA-N
MW441.46 g/mol
LogP2.62
Rot. Bonds6

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

(4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871737) has the molecular formula C22H24FN5O4 and a molecular weight of 441.46 g/mol. Its IUPAC name is (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871737
Molecular FormulaC22H24FN5O4
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC Name(4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC4(F)CCOCC4)c3)n2)cn1
InChIInChI=1S/C22H24FN5O4/c1-27-14-18(13-24-27)28-8-5-20(29)19(26-28)12-16-3-2-4-17(11-16)25-21(30)32-15-22(23)6-9-31-10-7-22/h2-5,8,11,13-14H,6-7,9-10,12,15H2,1H3,(H,25,30)
InChIKeyRVKNOGJGMXRUJD-UHFFFAOYSA-N
XLogP2.62
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871737) is (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCC4(F)CCOCC4)c3)n2)cn1.
What is the InChIKey of (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is RVKNOGJGMXRUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4/c1-27-14-18(13-24-27)28-8-5-20(29)19(26-28)12-16-3-2-4-17(11-16)25-21(30)32-15-22(23)6-9-31-10-7-22/h2-5,8,11,13-14H,6-7,9-10,12,15H2,1H3,(H,25,30).
What are the key properties of (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
(4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 441.46 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorooxan-4-yl)methyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).