(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride

C29H25Cl2N2P — CID 86610161

IUPAC(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride
SMILESCn1nc(-c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl.[Cl-]
InChIInChI=1S/C29H25ClN2P.ClH/c1-32-29(30)27(28(31-32)23-14-6-2-7-15-23)22-33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;/h2-21H,22H2,1H3;1H/q+1;/p-1
InChIKeyGUMBPPJNCQUWFX-UHFFFAOYSA-M
MW503.41 g/mol
LogP3.24
Rot. Bonds6

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

(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride (PubChem CID 86610161) has the molecular formula C29H25Cl2N2P and a molecular weight of 503.41 g/mol. Its IUPAC name is (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride.

Molecular Properties

Compound Name(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride
PubChem CID86610161
Molecular FormulaC29H25Cl2N2P
Molecular Weight503.41 g/mol
Exact Mass502.11
IUPAC Name(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride
SMILESCn1nc(-c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl.[Cl-]
InChIInChI=1S/C29H25ClN2P.ClH/c1-32-29(30)27(28(31-32)23-14-6-2-7-15-23)22-33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;/h2-21H,22H2,1H3;1H/q+1;/p-1
InChIKeyGUMBPPJNCQUWFX-UHFFFAOYSA-M
XLogP3.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride?
The IUPAC name of (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride (CID 86610161) is (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride.
What is the SMILES notation for (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride?
The canonical SMILES for (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride is Cn1nc(-c2ccccc2)c(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1Cl.[Cl-].
What is the InChIKey of (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride?
The InChIKey is GUMBPPJNCQUWFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25ClN2P.ClH/c1-32-29(30)27(28(31-32)23-14-6-2-7-15-23)22-33(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26;/h2-21H,22H2,1H3;1H/q+1;/p-1.
What are the key properties of (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride?
(5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride has a molecular weight of 503.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1-methyl-3-phenylpyrazol-4-yl)methyl-triphenylphosphanium chloride is sourced from PubChem (CID 86610161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).