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

C23H19ClF2N6O2 — CID 23080613

IUPACtert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C23H19ClF2N6O2/c1-23(2,3)34-22(33)28-19-11-13(8-9-27-19)15-12-32(20-7-6-18(24)29-30-20)31-21(15)14-4-5-16(25)17(26)10-14/h4-12H,1-3H3,(H,27,28,33)
InChIKeyRXJNJNHICGHVET-UHFFFAOYSA-N
MW484.89 g/mol
LogP5.67
Rot. Bonds4

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

tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (PubChem CID 23080613) has the molecular formula C23H19ClF2N6O2 and a molecular weight of 484.89 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
PubChem CID23080613
Molecular FormulaC23H19ClF2N6O2
Molecular Weight484.89 g/mol
Exact Mass484.12
IUPAC Nametert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)c(F)c2)ccn1
InChIInChI=1S/C23H19ClF2N6O2/c1-23(2,3)34-22(33)28-19-11-13(8-9-27-19)15-12-32(20-7-6-18(24)29-30-20)31-21(15)14-4-5-16(25)17(26)10-14/h4-12H,1-3H3,(H,27,28,33)
InChIKeyRXJNJNHICGHVET-UHFFFAOYSA-N
XLogP5.67
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.89
LogP ≤ 55.67
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-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate (CID 23080613) is tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cn(-c3ccc(Cl)nn3)nc2-c2ccc(F)c(F)c2)ccn1.
What is the InChIKey of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
The InChIKey is RXJNJNHICGHVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N6O2/c1-23(2,3)34-22(33)28-19-11-13(8-9-27-19)15-12-32(20-7-6-18(24)29-30-20)31-21(15)14-4-5-16(25)17(26)10-14/h4-12H,1-3H3,(H,27,28,33).
What are the key properties of tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[1-(6-chloropyridazin-3-yl)-3-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate has a molecular weight of 484.89 g/mol, XLogP of 5.67, 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-(3,4-difluorophenyl)pyrazol-4-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 23080613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).