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

C24H22ClFN6O2 — CID 87824358

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C24H22ClFN6O2/c1-24(2,3)34-23(33)31(4)21-13-16(11-12-27-21)18-14-32(20-10-9-19(25)28-29-20)30-22(18)15-5-7-17(26)8-6-15/h5-14H,1-4H3
InChIKeyRKAGXVPZFQDEQT-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.56
Rot. Bonds4

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

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 87824358) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate
PubChem CID87824358
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C24H22ClFN6O2/c1-24(2,3)34-23(33)31(4)21-13-16(11-12-27-21)18-14-32(20-10-9-19(25)28-29-20)30-22(18)15-5-7-17(26)8-6-15/h5-14H,1-4H3
InChIKeyRKAGXVPZFQDEQT-UHFFFAOYSA-N
XLogP5.56
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.56
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-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate (CID 87824358) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate is CN(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-methylcarbamate?
The InChIKey is RKAGXVPZFQDEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-24(2,3)34-23(33)31(4)21-13-16(11-12-27-21)18-14-32(20-10-9-19(25)28-29-20)30-22(18)15-5-7-17(26)8-6-15/h5-14H,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-methylcarbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 480.93 g/mol, XLogP of 5.56, 4 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-methylcarbamate is sourced from PubChem (CID 87824358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).