2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile

C19H17Cl2N7O2 — CID 170426734

IUPAC2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c(CN=[N+]=[N-])c(-c3cnn(C4CCCCO4)c3)c12
InChIInChI=1S/C19H17Cl2N7O2/c20-12-7-14(29-6-4-22)17-16(13(9-24-27-23)26-19(17)18(12)21)11-8-25-28(10-11)15-3-1-2-5-30-15/h7-8,10,15,26H,1-3,5-6,9H2
InChIKeySQIZGTYYXLKILI-UHFFFAOYSA-N
MW446.30 g/mol
LogP5.75
Rot. Bonds6

About 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile

2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile (PubChem CID 170426734) has the molecular formula C19H17Cl2N7O2 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile.

Molecular Properties

Compound Name2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
PubChem CID170426734
Molecular FormulaC19H17Cl2N7O2
Molecular Weight446.30 g/mol
Exact Mass445.08
IUPAC Name2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile
SMILESN#CCOc1cc(Cl)c(Cl)c2[nH]c(CN=[N+]=[N-])c(-c3cnn(C4CCCCO4)c3)c12
InChIInChI=1S/C19H17Cl2N7O2/c20-12-7-14(29-6-4-22)17-16(13(9-24-27-23)26-19(17)18(12)21)11-8-25-28(10-11)15-3-1-2-5-30-15/h7-8,10,15,26H,1-3,5-6,9H2
InChIKeySQIZGTYYXLKILI-UHFFFAOYSA-N
XLogP5.75
TPSA124.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.75
H-Bond Donors ≤ 51
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 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The IUPAC name of 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile (CID 170426734) is 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile.
What is the SMILES notation for 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The canonical SMILES for 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile is N#CCOc1cc(Cl)c(Cl)c2[nH]c(CN=[N+]=[N-])c(-c3cnn(C4CCCCO4)c3)c12.
What is the InChIKey of 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
The InChIKey is SQIZGTYYXLKILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7O2/c20-12-7-14(29-6-4-22)17-16(13(9-24-27-23)26-19(17)18(12)21)11-8-25-28(10-11)15-3-1-2-5-30-15/h7-8,10,15,26H,1-3,5-6,9H2.
What are the key properties of 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile?
2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile has a molecular weight of 446.30 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azidomethyl)-6,7-dichloro-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-4-yl]oxy]acetonitrile is sourced from PubChem (CID 170426734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).