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

C23H19F3N5PS2 — CID 2323941

IUPAC2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-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(c1cccs1)=N2
InChIInChI=1S/C23H19F3N5PS2/c1-15-20-22(31(28-15)16-9-4-3-5-10-16)27-21(19-13-8-14-34-19)30(2)32(20,33)29-18-12-7-6-11-17(18)23(24,25)26/h3-14H,1-2H3,(H,29,33)
InChIKeyBPSLFCWMKSCJGD-UHFFFAOYSA-N
MW517.54 g/mol
LogP6.33
Rot. Bonds4

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

2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2323941) has the molecular formula C23H19F3N5PS2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID2323941
Molecular FormulaC23H19F3N5PS2
Molecular Weight517.54 g/mol
Exact Mass517.08
IUPAC Name2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-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(c1cccs1)=N2
InChIInChI=1S/C23H19F3N5PS2/c1-15-20-22(31(28-15)16-9-4-3-5-10-16)27-21(19-13-8-14-34-19)30(2)32(20,33)29-18-12-7-6-11-17(18)23(24,25)26/h3-14H,1-2H3,(H,29,33)
InChIKeyBPSLFCWMKSCJGD-UHFFFAOYSA-N
XLogP6.33
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-(thiophen-3-yl)-1H-pyrazol-5-amine
CID 43158972
5-cyclopropyl-3-methyl-1,6-diphenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-d]pyrimidine
CID 16276580
1-(4-fluorophenyl)-3,6-dimethyl-4-(2-thienyl)-4H-pyrazolo[5,4-d]1,3-thiazine
CID 16766905
4-fluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173559
1,1,1-trifluoro-N-[2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-yl]methanesulfonamide
CID 67173568
3,3,3-trifluoro-N-[2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-yl]propane-1-sulfonamide
CID 67173812
2,6-difluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173824
N-[2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 67174038
N-(2-phenyl-5-thiophen-2-ylpyrazol-3-yl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 122449399
1-(4-Fluorophenyl)-3-(4-methyl-1-phenyl-3-thiophen-2-ylpyrazol-5-yl)urea
CID 142685144
1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-thiophen-2-yl-2H-quinoline
CID 155287725
1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-thiophen-3-yl-2H-quinoline
CID 162619685

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2323941) is 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-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(c1cccs1)=N2.
What is the InChIKey of 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is BPSLFCWMKSCJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N5PS2/c1-15-20-22(31(28-15)16-9-4-3-5-10-16)27-21(19-13-8-14-34-19)30(2)32(20,33)29-18-12-7-6-11-17(18)23(24,25)26/h3-14H,1-2H3,(H,29,33).
What are the key properties of 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 517.54 g/mol, XLogP of 6.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2323941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).