bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium

C22H18N8O5P+ — CID 175016349

IUPACbis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium
SMILESCOc1ccc(-n2nc(C#N)cc2NO[P+](=O)ONc2cc(C#N)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H18N8O5P/c1-32-19-7-3-17(4-8-19)29-21(11-15(13-23)25-29)27-34-36(31)35-28-22-12-16(14-24)26-30(22)18-5-9-20(33-2)10-6-18/h3-12,27-28H,1-2H3/q+1
InChIKeyOUBOVVPCDHPFCO-UHFFFAOYSA-N
MW505.41 g/mol
LogP3.86
Rot. Bonds10

About bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium

bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium (PubChem CID 175016349) has the molecular formula C22H18N8O5P+ and a molecular weight of 505.41 g/mol. Its IUPAC name is bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium.

Molecular Properties

Compound Namebis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium
PubChem CID175016349
Molecular FormulaC22H18N8O5P+
Molecular Weight505.41 g/mol
Exact Mass505.11
IUPAC Namebis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium
SMILESCOc1ccc(-n2nc(C#N)cc2NO[P+](=O)ONc2cc(C#N)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C22H18N8O5P/c1-32-19-7-3-17(4-8-19)29-21(11-15(13-23)25-29)27-34-36(31)35-28-22-12-16(14-24)26-30(22)18-5-9-20(33-2)10-6-18/h3-12,27-28H,1-2H3/q+1
InChIKeyOUBOVVPCDHPFCO-UHFFFAOYSA-N
XLogP3.86
TPSA161.27 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium
CID 175018003
N-[4-[3-cyano-5-(4-methoxyphenyl)pyrazol-1-yl]phenyl]formamide
CID 19886103
1-(4-chlorophenyl)-5-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 94962094
5-[4-(2-hydroxyethoxy)phenyl]-1-(4-methoxyphenyl)pyrazole-3-carbonitrile
CID 58806840
5-(methoxymethoxy)-1-phenylpyrazole-3-carbonitrile
CID 139667768
5-chloro-1-(4-methoxyphenyl)-3-methylpyrazole-4-carbonitrile
CID 63787921
N-[1-(4-bromophenyl)-3-cyanopyrazol-5-yl]-2-chloroacetamide
CID 141326640
1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-4-carbonitrile
CID 71150273
3-ethyl-2-(4-methoxyphenyl)-5-oxo-1,2,4-triazine-6-carbonitrile
CID 4873722
6-methoxy-2-(4-methoxyphenyl)benzotriazole-4-carbonitrile
CID 22144546
1-(3-methoxyphenyl)-5-pyridin-2-ylpyrazole-3-carbonitrile
CID 82220284
1-(4-formylphenyl)-5-methylpyrazole-3-carbonitrile;2-methoxy-2-methylpropane
CID 176947955

Frequently Asked Questions

What is the IUPAC name of bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium?
The IUPAC name of bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium (CID 175016349) is bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium.
What is the SMILES notation for bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium?
The canonical SMILES for bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium is COc1ccc(-n2nc(C#N)cc2NO[P+](=O)ONc2cc(C#N)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium?
The InChIKey is OUBOVVPCDHPFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O5P/c1-32-19-7-3-17(4-8-19)29-21(11-15(13-23)25-29)27-34-36(31)35-28-22-12-16(14-24)26-30(22)18-5-9-20(33-2)10-6-18/h3-12,27-28H,1-2H3/q+1.
What are the key properties of bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium?
bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium has a molecular weight of 505.41 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[[3-cyano-1-(4-methoxyphenyl)pyrazol-5-yl]amino]oxy]-oxophosphanium is sourced from PubChem (CID 175016349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).