N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline

C21H17FN3OP — CID 71520370

IUPACN-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline
SMILESO=P(Nc1cc(F)ccc1-n1cccn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17FN3OP/c22-17-12-13-21(25-15-7-14-23-25)20(16-17)24-27(26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-16H,(H,24,26)
InChIKeyBXDCBYARCQQTBD-UHFFFAOYSA-N
MW377.36 g/mol
LogP4.35
Rot. Bonds5

About N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline

N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline (PubChem CID 71520370) has the molecular formula C21H17FN3OP and a molecular weight of 377.36 g/mol. Its IUPAC name is N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline.

Molecular Properties

Compound NameN-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline
PubChem CID71520370
Molecular FormulaC21H17FN3OP
Molecular Weight377.36 g/mol
Exact Mass377.11
IUPAC NameN-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline
SMILESO=P(Nc1cc(F)ccc1-n1cccn1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17FN3OP/c22-17-12-13-21(25-15-7-14-23-25)20(16-17)24-27(26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-16H,(H,24,26)
InChIKeyBXDCBYARCQQTBD-UHFFFAOYSA-N
XLogP4.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
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 N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline?
The IUPAC name of N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline (CID 71520370) is N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline.
What is the SMILES notation for N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline?
The canonical SMILES for N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline is O=P(Nc1cc(F)ccc1-n1cccn1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline?
The InChIKey is BXDCBYARCQQTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN3OP/c22-17-12-13-21(25-15-7-14-23-25)20(16-17)24-27(26,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-16H,(H,24,26).
What are the key properties of N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline?
N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline has a molecular weight of 377.36 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diphenylphosphoryl-5-fluoro-2-pyrazol-1-ylaniline is sourced from PubChem (CID 71520370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).