ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane

C21H27N2P — CID 53430915

IUPACditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane
SMILESCC(C)(C)P(c1ccnn1-c1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C21H27N2P/c1-20(2,3)24(21(4,5)6)19-14-15-22-23(19)18-13-9-11-16-10-7-8-12-17(16)18/h7-15H,1-6H3
InChIKeyXJZYJFVKLNCBQF-UHFFFAOYSA-N
MW338.44 g/mol
LogP5.73
Rot. Bonds2

About ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane

ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane (PubChem CID 53430915) has the molecular formula C21H27N2P and a molecular weight of 338.44 g/mol. Its IUPAC name is ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane.

Molecular Properties

Compound Nameditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane
PubChem CID53430915
Molecular FormulaC21H27N2P
Molecular Weight338.44 g/mol
Exact Mass338.19
IUPAC Nameditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane
SMILESCC(C)(C)P(c1ccnn1-c1cccc2ccccc12)C(C)(C)C
InChIInChI=1S/C21H27N2P/c1-20(2,3)24(21(4,5)6)19-14-15-22-23(19)18-13-9-11-16-10-7-8-12-17(16)18/h7-15H,1-6H3
InChIKeyXJZYJFVKLNCBQF-UHFFFAOYSA-N
XLogP5.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.44
LogP ≤ 55.73
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 ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane?
The IUPAC name of ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane (CID 53430915) is ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane.
What is the SMILES notation for ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane?
The canonical SMILES for ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane is CC(C)(C)P(c1ccnn1-c1cccc2ccccc12)C(C)(C)C.
What is the InChIKey of ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane?
The InChIKey is XJZYJFVKLNCBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2P/c1-20(2,3)24(21(4,5)6)19-14-15-22-23(19)18-13-9-11-16-10-7-8-12-17(16)18/h7-15H,1-6H3.
What are the key properties of ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane?
ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane has a molecular weight of 338.44 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-(2-naphthalen-1-ylpyrazol-3-yl)phosphane is sourced from PubChem (CID 53430915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).