tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate

C24H22ClFN6O2 — CID 23080642

IUPACtert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCc1cc(Cl)nnc1-n1cc(-c2ccnc(NC(=O)OC(C)(C)C)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H22ClFN6O2/c1-14-11-19(25)29-30-22(14)32-13-18(21(31-32)15-5-7-17(26)8-6-15)16-9-10-27-20(12-16)28-23(33)34-24(2,3)4/h5-13H,1-4H3,(H,27,28,33)
InChIKeyIUXAMLKERCGMMO-UHFFFAOYSA-N
MW480.93 g/mol
LogP5.84
Rot. Bonds4

About tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 23080642) has the molecular formula C24H22ClFN6O2 and a molecular weight of 480.93 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID23080642
Molecular FormulaC24H22ClFN6O2
Molecular Weight480.93 g/mol
Exact Mass480.15
IUPAC Nametert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCc1cc(Cl)nnc1-n1cc(-c2ccnc(NC(=O)OC(C)(C)C)c2)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C24H22ClFN6O2/c1-14-11-19(25)29-30-22(14)32-13-18(21(31-32)15-5-7-17(26)8-6-15)16-9-10-27-20(12-16)28-23(33)34-24(2,3)4/h5-13H,1-4H3,(H,27,28,33)
InChIKeyIUXAMLKERCGMMO-UHFFFAOYSA-N
XLogP5.84
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.93
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 23080642) is tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is Cc1cc(Cl)nnc1-n1cc(-c2ccnc(NC(=O)OC(C)(C)C)c2)c(-c2ccc(F)cc2)n1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is IUXAMLKERCGMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2/c1-14-11-19(25)29-30-22(14)32-13-18(21(31-32)15-5-7-17(26)8-6-15)16-9-10-27-20(12-16)28-23(33)34-24(2,3)4/h5-13H,1-4H3,(H,27,28,33).
What are the key properties of tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 480.93 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(6-chloro-4-methylpyridazin-3-yl)-3-(4-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).