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

C29H30F3N6P — CID 98389331

IUPAC(1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCCN(CC)[P@@]1(=Nc2ccccc2C(F)(F)F)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C
InChIInChI=1S/C29H30F3N6P/c1-5-37(6-2)39(35-25-20-14-13-19-24(25)29(30,31)32)26-21(3)34-38(23-17-11-8-12-18-23)28(26)33-27(36(39)4)22-15-9-7-10-16-22/h7-20H,5-6H2,1-4H3/t39-/m1/s1
InChIKeyQFFPWTBUWFJJMB-LDLOPFEMSA-N
MW550.57 g/mol
LogP7.55
Rot. Bonds6

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

(1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 98389331) has the molecular formula C29H30F3N6P and a molecular weight of 550.57 g/mol. Its IUPAC name is (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name(1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID98389331
Molecular FormulaC29H30F3N6P
Molecular Weight550.57 g/mol
Exact Mass550.22
IUPAC Name(1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCCN(CC)[P@@]1(=Nc2ccccc2C(F)(F)F)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C
InChIInChI=1S/C29H30F3N6P/c1-5-37(6-2)39(35-25-20-14-13-19-24(25)29(30,31)32)26-21(3)34-38(23-17-11-8-12-18-23)28(26)33-27(36(39)4)22-15-9-7-10-16-22/h7-20H,5-6H2,1-4H3/t39-/m1/s1
InChIKeyQFFPWTBUWFJJMB-LDLOPFEMSA-N
XLogP7.55
TPSA49.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 57.55
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-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 98389331) is (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is CCN(CC)[P@@]1(=Nc2ccccc2C(F)(F)F)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)N1C.
What is the InChIKey of (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is QFFPWTBUWFJJMB-LDLOPFEMSA-N. The full InChI is InChI=1S/C29H30F3N6P/c1-5-37(6-2)39(35-25-20-14-13-19-24(25)29(30,31)32)26-21(3)34-38(23-17-11-8-12-18-23)28(26)33-27(36(39)4)22-15-9-7-10-16-22/h7-20H,5-6H2,1-4H3/t39-/m1/s1.
What are the key properties of (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
(1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 550.57 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-diethyl-2,7-dimethyl-3,5-diphenyl-1-[2-(trifluoromethyl)phenyl]iminopyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 98389331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).