3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile

C24H21ClN5O2PS — CID 4607682

IUPAC3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(C(C#N)=Cc1ccc(Cl)cc1)=N2
InChIInChI=1S/C24H21ClN5O2PS/c1-17-22-23(30(28-17)21-5-3-2-4-6-21)27-24(32-33(22,34)29-11-13-31-14-12-29)19(16-26)15-18-7-9-20(25)10-8-18/h2-10,15H,11-14H2,1H3
InChIKeyQNAZZFTYHTZWKR-UHFFFAOYSA-N
MW509.96 g/mol
LogP4.77
Rot. Bonds4

About 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile

3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile (PubChem CID 4607682) has the molecular formula C24H21ClN5O2PS and a molecular weight of 509.96 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile
PubChem CID4607682
Molecular FormulaC24H21ClN5O2PS
Molecular Weight509.96 g/mol
Exact Mass509.08
IUPAC Name3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile
SMILESCc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(C(C#N)=Cc1ccc(Cl)cc1)=N2
InChIInChI=1S/C24H21ClN5O2PS/c1-17-22-23(30(28-17)21-5-3-2-4-6-21)27-24(32-33(22,34)29-11-13-31-14-12-29)19(16-26)15-18-7-9-20(25)10-8-18/h2-10,15H,11-14H2,1H3
InChIKeyQNAZZFTYHTZWKR-UHFFFAOYSA-N
XLogP4.77
TPSA75.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
4-(2,7-Dimethyl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl)morpholine
CID 2322845
3-[1-(2-Chlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4576336
7-Methyl-1-morpholin-4-yl-3,5-diphenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 2324081
4-[3-(4-Chlorophenyl)-1-phenylpyrazol-5-yl]morpholine
CID 57332354
4-[3-(4-Fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 2322834
4-[3-(2-Fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 3538456
4-[1-(2,6-Dichlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 3659004
3-(4-Chlorophenyl)-7-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinine
CID 4121783
4-[1-(2,6-Dichlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 4127767
4-[1-(2-Chlorophenyl)imino-3-(4-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 4164064
4-[1-(2-Chlorophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
CID 4626503

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile (CID 4607682) is 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile is Cc1nn(-c2ccccc2)c2c1P(=S)(N1CCOCC1)OC(C(C#N)=Cc1ccc(Cl)cc1)=N2.
What is the InChIKey of 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?
The InChIKey is QNAZZFTYHTZWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN5O2PS/c1-17-22-23(30(28-17)21-5-3-2-4-6-21)27-24(32-33(22,34)29-11-13-31-14-12-29)19(16-26)15-18-7-9-20(25)10-8-18/h2-10,15H,11-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile?
3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile has a molecular weight of 509.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-(7-methyl-1-morpholin-4-yl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]oxazaphosphinin-3-yl)prop-2-enenitrile is sourced from PubChem (CID 4607682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).