4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide

C21H21BrN2P+ — CID 126959573

IUPAC4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide
SMILESBr.c1ccc([P+](C2=NNCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2P.BrH/c1-4-10-18(11-5-1)24(21-16-17-22-23-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15,22H,16-17H2;1H/q+1;
InChIKeyKFAVAGSJNZJMEZ-UHFFFAOYSA-N
MW412.29 g/mol
LogP3.87
Rot. Bonds4

About 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide

4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide (PubChem CID 126959573) has the molecular formula C21H21BrN2P+ and a molecular weight of 412.29 g/mol. Its IUPAC name is 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide.

Molecular Properties

Compound Name4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide
PubChem CID126959573
Molecular FormulaC21H21BrN2P+
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide
SMILESBr.c1ccc([P+](C2=NNCC2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H20N2P.BrH/c1-4-10-18(11-5-1)24(21-16-17-22-23-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15,22H,16-17H2;1H/q+1;
InChIKeyKFAVAGSJNZJMEZ-UHFFFAOYSA-N
XLogP3.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide?
The IUPAC name of 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide (CID 126959573) is 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide.
What is the SMILES notation for 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide?
The canonical SMILES for 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide is Br.c1ccc([P+](C2=NNCC2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide?
The InChIKey is KFAVAGSJNZJMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2P.BrH/c1-4-10-18(11-5-1)24(21-16-17-22-23-21,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15,22H,16-17H2;1H/q+1;.
What are the key properties of 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide?
4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide has a molecular weight of 412.29 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-pyrazol-3-yl(triphenyl)phosphanium;hydrobromide is sourced from PubChem (CID 126959573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).