1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

C23H22ClFN8O2 — CID 10255299

IUPAC1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C23H22ClFN8O2/c1-23(2,3)17-11-20(33(32-17)19-7-6-18(24)30-31-19)29-22(34)28-15-4-5-16(25)14(10-15)13-35-21-12-26-8-9-27-21/h4-12H,13H2,1-3H3,(H2,28,29,34)
InChIKeyLGKBKYIIRLLFCB-UHFFFAOYSA-N
MW496.93 g/mol
LogP4.77
Rot. Bonds6

About 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea

1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (PubChem CID 10255299) has the molecular formula C23H22ClFN8O2 and a molecular weight of 496.93 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
PubChem CID10255299
Molecular FormulaC23H22ClFN8O2
Molecular Weight496.93 g/mol
Exact Mass496.15
IUPAC Name1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccc(Cl)nn2)n1
InChIInChI=1S/C23H22ClFN8O2/c1-23(2,3)17-11-20(33(32-17)19-7-6-18(24)30-31-19)29-22(34)28-15-4-5-16(25)14(10-15)13-35-21-12-26-8-9-27-21/h4-12H,13H2,1-3H3,(H2,28,29,34)
InChIKeyLGKBKYIIRLLFCB-UHFFFAOYSA-N
XLogP4.77
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.93
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea (CID 10255299) is 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(F)c(COc3cnccn3)c2)n(-c2ccc(Cl)nn2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
The InChIKey is LGKBKYIIRLLFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN8O2/c1-23(2,3)17-11-20(33(32-17)19-7-6-18(24)30-31-19)29-22(34)28-15-4-5-16(25)14(10-15)13-35-21-12-26-8-9-27-21/h4-12H,13H2,1-3H3,(H2,28,29,34).
What are the key properties of 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea?
1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea has a molecular weight of 496.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(6-chloropyridazin-3-yl)pyrazol-5-yl]-3-[4-fluoro-3-(pyrazin-2-yloxymethyl)phenyl]urea is sourced from PubChem (CID 10255299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).