[3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate

C22H20N5O5S- — CID 135147559

IUPAC[3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate
SMILESN#CCC1(n2cc(-c3cccc([N+](=O)[O-])c3OCc3ccccc3)cn2)CN(CS(=O)[O-])C1
InChIInChI=1S/C22H21N5O5S/c23-10-9-22(14-25(15-22)16-33(30)31)26-12-18(11-24-26)19-7-4-8-20(27(28)29)21(19)32-13-17-5-2-1-3-6-17/h1-8,11-12H,9,13-16H2,(H,30,31)/p-1
InChIKeyPTBRWVYQIGBDNR-UHFFFAOYSA-M
MW466.50 g/mol
LogP2.80
Rot. Bonds9

About [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate

[3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate (PubChem CID 135147559) has the molecular formula C22H20N5O5S- and a molecular weight of 466.50 g/mol. Its IUPAC name is [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate.

Molecular Properties

Compound Name[3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate
PubChem CID135147559
Molecular FormulaC22H20N5O5S-
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC Name[3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate
SMILESN#CCC1(n2cc(-c3cccc([N+](=O)[O-])c3OCc3ccccc3)cn2)CN(CS(=O)[O-])C1
InChIInChI=1S/C22H21N5O5S/c23-10-9-22(14-25(15-22)16-33(30)31)26-12-18(11-24-26)19-7-4-8-20(27(28)29)21(19)32-13-17-5-2-1-3-6-17/h1-8,11-12H,9,13-16H2,(H,30,31)/p-1
InChIKeyPTBRWVYQIGBDNR-UHFFFAOYSA-M
XLogP2.80
TPSA137.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate?
The IUPAC name of [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate (CID 135147559) is [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate.
What is the SMILES notation for [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate?
The canonical SMILES for [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate is N#CCC1(n2cc(-c3cccc([N+](=O)[O-])c3OCc3ccccc3)cn2)CN(CS(=O)[O-])C1.
What is the InChIKey of [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate?
The InChIKey is PTBRWVYQIGBDNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N5O5S/c23-10-9-22(14-25(15-22)16-33(30)31)26-12-18(11-24-26)19-7-4-8-20(27(28)29)21(19)32-13-17-5-2-1-3-6-17/h1-8,11-12H,9,13-16H2,(H,30,31)/p-1.
What are the key properties of [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate?
[3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate has a molecular weight of 466.50 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-3-[4-(3-nitro-2-phenylmethoxyphenyl)pyrazol-1-yl]azetidin-1-yl]methanesulfinate is sourced from PubChem (CID 135147559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).