tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate

C25H24ClFN6O2 — CID 87823044

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H24ClFN6O2/c1-5-32(24(34)35-25(2,3)4)22-14-17(12-13-28-22)19-15-33(21-11-10-20(26)29-30-21)31-23(19)16-6-8-18(27)9-7-16/h6-15H,5H2,1-4H3
InChIKeyZRNLTPHLMOJYFT-UHFFFAOYSA-N
MW494.96 g/mol
LogP5.95
Rot. Bonds5

About tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate (PubChem CID 87823044) has the molecular formula C25H24ClFN6O2 and a molecular weight of 494.96 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate
PubChem CID87823044
Molecular FormulaC25H24ClFN6O2
Molecular Weight494.96 g/mol
Exact Mass494.16
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate
SMILESCCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C25H24ClFN6O2/c1-5-32(24(34)35-25(2,3)4)22-14-17(12-13-28-22)19-15-33(21-11-10-20(26)29-30-21)31-23(19)16-6-8-18(27)9-7-16/h6-15H,5H2,1-4H3
InChIKeyZRNLTPHLMOJYFT-UHFFFAOYSA-N
XLogP5.95
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.96
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate (CID 87823044) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate is CCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate?
The InChIKey is ZRNLTPHLMOJYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O2/c1-5-32(24(34)35-25(2,3)4)22-14-17(12-13-28-22)19-15-33(21-11-10-20(26)29-30-21)31-23(19)16-6-8-18(27)9-7-16/h6-15H,5H2,1-4H3.
What are the key properties of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate has a molecular weight of 494.96 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-ethylcarbamate is sourced from PubChem (CID 87823044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).