(1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C22H25FN5PS — CID 11864943

IUPAC(1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCCN(CC)[P@@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C22H25FN5PS/c1-5-27(6-2)29(30)20-16(3)25-28(19-10-8-7-9-11-19)22(20)24-21(26(29)4)17-12-14-18(23)15-13-17/h7-15H,5-6H2,1-4H3/t29-/m1/s1
InChIKeyUOCKGYSLQSUUJA-GDLZYMKVSA-N
MW441.52 g/mol
LogP4.62
Rot. Bonds5

About (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

(1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 11864943) has the molecular formula C22H25FN5PS and a molecular weight of 441.52 g/mol. Its IUPAC name is (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name(1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID11864943
Molecular FormulaC22H25FN5PS
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC Name(1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCCN(CC)[P@@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C
InChIInChI=1S/C22H25FN5PS/c1-5-27(6-2)29(30)20-16(3)25-28(19-10-8-7-9-11-19)22(20)24-21(26(29)4)17-12-14-18(23)15-13-17/h7-15H,5-6H2,1-4H3/t29-/m1/s1
InChIKeyUOCKGYSLQSUUJA-GDLZYMKVSA-N
XLogP4.62
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 11864943) is (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is CCN(CC)[P@@]1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccc(F)cc2)N1C.
What is the InChIKey of (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is UOCKGYSLQSUUJA-GDLZYMKVSA-N. The full InChI is InChI=1S/C22H25FN5PS/c1-5-27(6-2)29(30)20-16(3)25-28(19-10-8-7-9-11-19)22(20)24-21(26(29)4)17-12-14-18(23)15-13-17/h7-15H,5-6H2,1-4H3/t29-/m1/s1.
What are the key properties of (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
(1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 441.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 11864943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).