[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium

C36H31ClN2OP+ — CID 134587065

IUPAC[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium
SMILESCOc1cccc(-c2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nn2Cc2ccccc2Cl)c1
InChIInChI=1S/C36H31ClN2OP/c1-40-31-16-13-15-28(24-31)36-25-30(38-39(36)26-29-14-11-12-23-35(29)37)27-41(32-17-5-2-6-18-32,33-19-7-3-8-20-33)34-21-9-4-10-22-34/h2-25H,26-27H2,1H3/q+1
InChIKeyUXEAEZYSPSOKGK-UHFFFAOYSA-N
MW574.08 g/mol
LogP7.75
Rot. Bonds9

About [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium

[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium (PubChem CID 134587065) has the molecular formula C36H31ClN2OP+ and a molecular weight of 574.08 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium
PubChem CID134587065
Molecular FormulaC36H31ClN2OP+
Molecular Weight574.08 g/mol
Exact Mass573.19
IUPAC Name[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium
SMILESCOc1cccc(-c2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nn2Cc2ccccc2Cl)c1
InChIInChI=1S/C36H31ClN2OP/c1-40-31-16-13-15-28(24-31)36-25-30(38-39(36)26-29-14-11-12-23-35(29)37)27-41(32-17-5-2-6-18-32,33-19-7-3-8-20-33)34-21-9-4-10-22-34/h2-25H,26-27H2,1H3/q+1
InChIKeyUXEAEZYSPSOKGK-UHFFFAOYSA-N
XLogP7.75
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.08
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]butanoic acid
CID 134587099
[1-benzyl-5-(3-methoxyphenyl)pyrazol-3-yl]methanamine
CID 82072444
(E)-4-[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]-2,2-dimethylbut-3-enoic acid
CID 134587020
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
(2-chloro-5-methoxyphenyl)methyl-triphenylphosphanium
CID 58901861
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)-4-methylpyrazol-3-yl]methoxy]-2-methylpropane-1,1-diol
CID 135136746
3-(chloromethyl)-5-(3-methoxyphenyl)-1-methylpyrazole
CID 82129617
2-[(2-chlorophenyl)methyl]-6-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110171172
3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole
CID 19586247
(2,6-dichloro-4-methoxyphenyl)methyl-triphenylphosphanium chloride
CID 86735150
1-[(2,6-dichlorophenyl)methyl]-2-(3-methoxyphenyl)benzimidazole
CID 17001690
[4-[[5-(3-methoxyphenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 82222321

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium?
The IUPAC name of [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium (CID 134587065) is [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium is COc1cccc(-c2cc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)nn2Cc2ccccc2Cl)c1.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium?
The InChIKey is UXEAEZYSPSOKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31ClN2OP/c1-40-31-16-13-15-28(24-31)36-25-30(38-39(36)26-29-14-11-12-23-35(29)37)27-41(32-17-5-2-6-18-32,33-19-7-3-8-20-33)34-21-9-4-10-22-34/h2-25H,26-27H2,1H3/q+1.
What are the key properties of [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium?
[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium has a molecular weight of 574.08 g/mol, XLogP of 7.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methyl-triphenylphosphanium is sourced from PubChem (CID 134587065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).