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

C23H20ClFN6O2 — CID 23080629

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2F)ccn1
InChIInChI=1S/C23H20ClFN6O2/c1-23(2,3)33-22(32)27-19-12-14(10-11-26-19)16-13-31(20-9-8-18(24)28-29-20)30-21(16)15-6-4-5-7-17(15)25/h4-13H,1-3H3,(H,26,27,32)
InChIKeyRLRVMMYLGWWGOX-UHFFFAOYSA-N
MW466.90 g/mol
LogP5.53
Rot. Bonds4

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

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 23080629) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID23080629
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2F)ccn1
InChIInChI=1S/C23H20ClFN6O2/c1-23(2,3)33-22(32)27-19-12-14(10-11-26-19)16-13-31(20-9-8-18(24)28-29-20)30-21(16)15-6-4-5-7-17(15)25/h4-13H,1-3H3,(H,26,27,32)
InChIKeyRLRVMMYLGWWGOX-UHFFFAOYSA-N
XLogP5.53
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 55.53
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-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 23080629) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccccc2F)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is RLRVMMYLGWWGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c1-23(2,3)33-22(32)27-19-12-14(10-11-26-19)16-13-31(20-9-8-18(24)28-29-20)30-21(16)15-6-4-5-7-17(15)25/h4-13H,1-3H3,(H,26,27,32).
What are the key properties of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 466.90 g/mol, XLogP of 5.53, 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-chloropyridazin-3-yl)-3-(2-fluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).