(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium

C30H25N3P+ — CID 71813499

IUPAC(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
SMILESCc1nn(-c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C30H25N3P/c1-24-29(22-31)30(33(32-24)25-14-6-2-7-15-25)23-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21H,23H2,1H3/q+1
InChIKeyGDELMQYFXCABMJ-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.55
Rot. Bonds6

About (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium

(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium (PubChem CID 71813499) has the molecular formula C30H25N3P+ and a molecular weight of 458.53 g/mol. Its IUPAC name is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium.

Molecular Properties

Compound Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
PubChem CID71813499
Molecular FormulaC30H25N3P+
Molecular Weight458.53 g/mol
Exact Mass458.18
IUPAC Name(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium
SMILESCc1nn(-c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C30H25N3P/c1-24-29(22-31)30(33(32-24)25-14-6-2-7-15-25)23-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21H,23H2,1H3/q+1
InChIKeyGDELMQYFXCABMJ-UHFFFAOYSA-N
XLogP5.55
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium?
The IUPAC name of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium (CID 71813499) is (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium.
What is the SMILES notation for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium?
The canonical SMILES for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium is Cc1nn(-c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1C#N.
What is the InChIKey of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium?
The InChIKey is GDELMQYFXCABMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3P/c1-24-29(22-31)30(33(32-24)25-14-6-2-7-15-25)23-34(26-16-8-3-9-17-26,27-18-10-4-11-19-27)28-20-12-5-13-21-28/h2-21H,23H2,1H3/q+1.
What are the key properties of (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium?
(4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium has a molecular weight of 458.53 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-methyl-1-phenylpyrazol-5-yl)methyl-triphenylphosphanium is sourced from PubChem (CID 71813499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).