3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine

C23H21F2N5O3 — CID 134227041

IUPAC3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine
SMILESCC(N=[N+]=[N-])c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nn1
InChIInChI=1S/C23H21F2N5O3/c1-14(27-30-26)22-7-8-23(29-28-22)32-13-19-20(24)10-18(11-21(19)25)33-17-4-2-3-16(9-17)31-12-15-5-6-15/h2-4,7-11,14-15H,5-6,12-13H2,1H3
InChIKeyLSIACORIGQWSJV-UHFFFAOYSA-N
MW453.45 g/mol
LogP6.29
Rot. Bonds10

About 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine

3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine (PubChem CID 134227041) has the molecular formula C23H21F2N5O3 and a molecular weight of 453.45 g/mol. Its IUPAC name is 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine.

Molecular Properties

Compound Name3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine
PubChem CID134227041
Molecular FormulaC23H21F2N5O3
Molecular Weight453.45 g/mol
Exact Mass453.16
IUPAC Name3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine
SMILESCC(N=[N+]=[N-])c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nn1
InChIInChI=1S/C23H21F2N5O3/c1-14(27-30-26)22-7-8-23(29-28-22)32-13-19-20(24)10-18(11-21(19)25)33-17-4-2-3-16(9-17)31-12-15-5-6-15/h2-4,7-11,14-15H,5-6,12-13H2,1H3
InChIKeyLSIACORIGQWSJV-UHFFFAOYSA-N
XLogP6.29
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine?
The IUPAC name of 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine (CID 134227041) is 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine.
What is the SMILES notation for 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine?
The canonical SMILES for 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine is CC(N=[N+]=[N-])c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nn1.
What is the InChIKey of 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine?
The InChIKey is LSIACORIGQWSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O3/c1-14(27-30-26)22-7-8-23(29-28-22)32-13-19-20(24)10-18(11-21(19)25)33-17-4-2-3-16(9-17)31-12-15-5-6-15/h2-4,7-11,14-15H,5-6,12-13H2,1H3.
What are the key properties of 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine?
3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine has a molecular weight of 453.45 g/mol, XLogP of 6.29, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azidoethyl)-6-[[4-[3-(cyclopropylmethoxy)phenoxy]-2,6-difluorophenyl]methoxy]pyridazine is sourced from PubChem (CID 134227041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).