chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane

C23H22ClN2P — CID 12845051

IUPACchloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane
SMILESCn1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H22ClN2P/c1-26-18-17-20(25-26)19-27(24,21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19H2,1H3
InChIKeyDJMVGRGQHFKKRQ-UHFFFAOYSA-N
MW392.87 g/mol
LogP4.60
Rot. Bonds5

About chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane

chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane (PubChem CID 12845051) has the molecular formula C23H22ClN2P and a molecular weight of 392.87 g/mol. Its IUPAC name is chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane.

Molecular Properties

Compound Namechloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane
PubChem CID12845051
Molecular FormulaC23H22ClN2P
Molecular Weight392.87 g/mol
Exact Mass392.12
IUPAC Namechloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane
SMILESCn1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C23H22ClN2P/c1-26-18-17-20(25-26)19-27(24,21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19H2,1H3
InChIKeyDJMVGRGQHFKKRQ-UHFFFAOYSA-N
XLogP4.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 54.60
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 chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane?
The IUPAC name of chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane (CID 12845051) is chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane.
What is the SMILES notation for chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane?
The canonical SMILES for chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane is Cn1ccc(CP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane?
The InChIKey is DJMVGRGQHFKKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN2P/c1-26-18-17-20(25-26)19-27(24,21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-18H,19H2,1H3.
What are the key properties of chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane?
chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane has a molecular weight of 392.87 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(1-methylpyrazol-3-yl)methyl]-triphenyl-lambda5-phosphane is sourced from PubChem (CID 12845051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).