N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

C21H22FN4O2P — CID 2310717

IUPACN,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
SMILESCCN(CC)P1(=O)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H22FN4O2P/c1-4-25(5-2)29(27)19-15(3)24-26(18-9-7-6-8-10-18)20(19)23-21(28-29)16-11-13-17(22)14-12-16/h6-14H,4-5H2,1-3H3
InChIKeyPVCUUNMOQBREEG-UHFFFAOYSA-N
MW412.41 g/mol
LogP4.59
Rot. Bonds5

About N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine

N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (PubChem CID 2310717) has the molecular formula C21H22FN4O2P and a molecular weight of 412.41 g/mol. Its IUPAC name is N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
PubChem CID2310717
Molecular FormulaC21H22FN4O2P
Molecular Weight412.41 g/mol
Exact Mass412.15
IUPAC NameN,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
SMILESCCN(CC)P1(=O)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2-c1ccccc1
InChIInChI=1S/C21H22FN4O2P/c1-4-25(5-2)29(27)19-15(3)24-26(18-9-7-6-8-10-18)20(19)23-21(28-29)16-11-13-17(22)14-12-16/h6-14H,4-5H2,1-3H3
InChIKeyPVCUUNMOQBREEG-UHFFFAOYSA-N
XLogP4.59
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Fluorophenyl)-7-methyl-1-pyrrolidin-1-yl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320436
3-(7-Methyl-3-phenyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl)propanenitrile
CID 2320466
7-Methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2324081
3-[1-(Azepan-1-yl)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2319690
3-[3-(4-Fluorophenyl)-7-methyl-1-piperidin-1-yl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320437
3-[1-(Diethylamino)-3-(4-fluorophenyl)-7-methyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-5-yl]propanenitrile
CID 2320438
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
1-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323949
1-Ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323959
N,N-diethyl-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 3538455
3-(4-Fluorophenyl)-1-methoxy-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 4057477
1-Hydroxy-2,7-dimethyl-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinine 1-oxide
CID 4524410

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
The IUPAC name of N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine (CID 2310717) is N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine.
What is the SMILES notation for N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
The canonical SMILES for N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is CCN(CC)P1(=O)OC(c2ccc(F)cc2)=Nc2c1c(C)nn2-c1ccccc1.
What is the InChIKey of N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
The InChIKey is PVCUUNMOQBREEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN4O2P/c1-4-25(5-2)29(27)19-15(3)24-26(18-9-7-6-8-10-18)20(19)23-21(28-29)16-11-13-17(22)14-12-16/h6-14H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine?
N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine has a molecular weight of 412.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine is sourced from PubChem (CID 2310717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).