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

C25H21F3N5PS — CID 2322868

IUPAC2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1)=N2
InChIInChI=1S/C25H21F3N5PS/c1-17-22-24(33(30-17)19-13-7-4-8-14-19)29-23(18-11-5-3-6-12-18)32(2)34(22,35)31-21-16-10-9-15-20(21)25(26,27)28/h3-16H,1-2H3,(H,31,35)
InChIKeyCXRYQRJKNZCILN-UHFFFAOYSA-N
MW511.51 g/mol
LogP6.27
Rot. Bonds4

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

2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2322868) has the molecular formula C25H21F3N5PS and a molecular weight of 511.51 g/mol. Its IUPAC name is 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID2322868
Molecular FormulaC25H21F3N5PS
Molecular Weight511.51 g/mol
Exact Mass511.12
IUPAC Name2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1)=N2
InChIInChI=1S/C25H21F3N5PS/c1-17-22-24(33(30-17)19-13-7-4-8-14-19)29-23(18-11-5-3-6-12-18)32(2)34(22,35)31-21-16-10-9-15-20(21)25(26,27)28/h3-16H,1-2H3,(H,31,35)
InChIKeyCXRYQRJKNZCILN-UHFFFAOYSA-N
XLogP6.27
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.51
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
5-(4-Amino-phenyl)-2-p-tolyl-2H-pyrazol-3-ylamine
CID 786192
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
3-Methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
CID 2334902
N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2322839
3-(4-aminophenyl)-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 778714
N-(1,3-diphenylpyrazol-5-yl)-N'-methylmethanimidamide
CID 52942057
N-[4-(dimethylamino)benzylidene]-N-(1,3-diphenyl-1H-pyrazol-5-yl)amine
CID 9600136
4-(2,7-Dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl)morpholine
CID 2322845
1,3-Bis(4-fluorophenyl)-1H-pyrazol-5-amine
CID 3459102
3-(4-Fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
CID 4171410

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2322868) is 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1nn(-c2ccccc2)c2c1P(=S)(Nc1ccccc1C(F)(F)F)N(C)C(c1ccccc1)=N2.
What is the InChIKey of 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is CXRYQRJKNZCILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N5PS/c1-17-22-24(33(30-17)19-13-7-4-8-14-19)29-23(18-11-5-3-6-12-18)32(2)34(22,35)31-21-16-10-9-15-20(21)25(26,27)28/h3-16H,1-2H3,(H,31,35).
What are the key properties of 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 511.51 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3,5-diphenyl-1-sulfanylidene-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2322868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).