3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

C23H20FN4OPS — CID 2323953

IUPAC3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)o1
InChIInChI=1S/C23H20FN4OPS/c1-15-13-14-20(29-15)30(31)21-16(2)26-28(17-9-5-4-6-10-17)23(21)25-22(27(30)3)18-11-7-8-12-19(18)24/h4-14H,1-3H3
InChIKeyFYPIXQRLLBOTPM-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.59
Rot. Bonds3

About 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 2323953) has the molecular formula C23H20FN4OPS and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
PubChem CID2323953
Molecular FormulaC23H20FN4OPS
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
SMILESCc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)o1
InChIInChI=1S/C23H20FN4OPS/c1-15-13-14-20(29-15)30(31)21-16(2)26-28(17-9-5-4-6-10-17)23(21)25-22(27(30)3)18-11-7-8-12-19(18)24/h4-14H,1-3H3
InChIKeyFYPIXQRLLBOTPM-UHFFFAOYSA-N
XLogP4.59
TPSA46.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.59
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

5-amino-3-{(Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290885
5-Amino-3-[(1Z)-1-cyano-2-[5-(4-fluorophenyl)furan-2-YL]eth-1-EN-1-YL]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290592
2,7-Dimethyl-1-(5-methylfuran-2-yl)-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 3538454
5-amino-3-[(Z)-1-cyano-2-(5-methylfuran-2-yl)ethenyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5291155
5-Amino-3-[1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2880182
3-(4-Fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 3691790
5-Amino-3-[1-cyano-2-[5-(4-fluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4241207
5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 21208636
{[5-(4-Ethylpiperazin-1-YL)-1-(3-fluorophenyl)-3-propyl-1H-pyrazol-4-YL]methyl}[(5-methylfuran-2-YL)methyl](propan-2-YL)amine
CID 42690455
N-[[3-ethyl-1-(4-fluorophenyl)-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(5-methylfuran-2-yl)methyl]propan-2-amine
CID 42878070
N-{[5-(Dimethylamino)-3-ethyl-1-phenyl-1H-pyrazol-4-YL]methyl}-2-fluoro-N-[(furan-2-YL)methyl]benzamide
CID 51068742
3-(4-fluorophenyl)-5-({[2-(furan-2-yl)ethyl]amino}methyl)-1-phenyl-7H-pyrazolo[3,4-b]pyridin-6-one
CID 168038296

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The IUPAC name of 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 2323953) is 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.
What is the SMILES notation for 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The canonical SMILES for 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1ccc(P2(=S)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)o1.
What is the InChIKey of 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
The InChIKey is FYPIXQRLLBOTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN4OPS/c1-15-13-14-20(29-15)30(31)21-16(2)26-28(17-9-5-4-6-10-17)23(21)25-22(27(30)3)18-11-7-8-12-19(18)24/h4-14H,1-3H3.
What are the key properties of 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?
3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 450.48 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2,7-dimethyl-1-(5-methylfuran-2-yl)-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 2323953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).