2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

C22H22FN4OPS — CID 2324547

IUPAC2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C1CC1
InChIInChI=1S/C22H22FN4OPS/c1-3-28-29(30)20-15(2)25-26(16-9-5-4-6-10-16)22(20)24-21(27(29)17-13-14-17)18-11-7-8-12-19(18)23/h4-12,17H,3,13-14H2,1-2H3
InChIKeyCBXINRUKGIGXRI-UHFFFAOYSA-N
MW440.48 g/mol
LogP4.85
Rot. Bonds5

About 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 2324547) has the molecular formula C22H22FN4OPS and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID2324547
Molecular FormulaC22H22FN4OPS
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Name2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C1CC1
InChIInChI=1S/C22H22FN4OPS/c1-3-28-29(30)20-15(2)25-26(16-9-5-4-6-10-16)22(20)24-21(27(29)17-13-14-17)18-11-7-8-12-19(18)23/h4-12,17H,3,13-14H2,1-2H3
InChIKeyCBXINRUKGIGXRI-UHFFFAOYSA-N
XLogP4.85
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 54.85
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

N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
N-cyclopropyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2324488
2,7-dimethyl-1-(morpholin-4-yl)-3,5-diphenyl-2,5-dihydro-1H-1l5-pyrazolo[4,3-c][1,5,2]diazaphosphinin-1-one
CID 2323948
3-[3-(4-Fluorophenyl)-1-methoxy-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324510
3-[1-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,3-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324512
3-[1-Ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324602
4-(2,7-Dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl)morpholine
CID 2322845
N,N-diethyl-3-(4-fluorophenyl)-7-methyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]oxazaphosphinin-1-amine
CID 2310717
(E)-1-(4-fluorophenyl)-N-(5-methyl-2-phenylpyrazol-3-yl)methanimine
CID 9572410
2-Cyclopropyl-1-methoxy-7-methyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2324483
N'-(1,3-diphenylpyrazol-5-yl)-N,N-dimethylethanimidamide
CID 52940944
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 2324547) is 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is CCOP1(=S)c2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2F)N1C1CC1.
What is the InChIKey of 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is CBXINRUKGIGXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN4OPS/c1-3-28-29(30)20-15(2)25-26(16-9-5-4-6-10-16)22(20)24-21(27(29)17-13-14-17)18-11-7-8-12-19(18)23/h4-12,17H,3,13-14H2,1-2H3.
What are the key properties of 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 440.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-ethoxy-3-(2-fluorophenyl)-7-methyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 2324547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).