3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C22H21BrFN6OP — CID 2324521

IUPAC3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1ccc(NP2(=O)c3c(C)nn(CCC#N)c3N=C(c3ccc(F)cc3)N2C)c(Br)c1
InChIInChI=1S/C22H21BrFN6OP/c1-14-5-10-19(18(23)13-14)28-32(31)20-15(2)27-30(12-4-11-25)22(20)26-21(29(32)3)16-6-8-17(24)9-7-16/h5-10,13H,4,12H2,1-3H3,(H,28,31)
InChIKeyPLZSZAMEYXTNFC-UHFFFAOYSA-N
MW515.33 g/mol
LogP5.27
Rot. Bonds5

About 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324521) has the molecular formula C22H21BrFN6OP and a molecular weight of 515.33 g/mol. Its IUPAC name is 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID2324521
Molecular FormulaC22H21BrFN6OP
Molecular Weight515.33 g/mol
Exact Mass514.07
IUPAC Name3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1ccc(NP2(=O)c3c(C)nn(CCC#N)c3N=C(c3ccc(F)cc3)N2C)c(Br)c1
InChIInChI=1S/C22H21BrFN6OP/c1-14-5-10-19(18(23)13-14)28-32(31)20-15(2)27-30(12-4-11-25)22(20)26-21(29(32)3)16-6-8-17(24)9-7-16/h5-10,13H,4,12H2,1-3H3,(H,28,31)
InChIKeyPLZSZAMEYXTNFC-UHFFFAOYSA-N
XLogP5.27
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.33
LogP ≤ 55.27
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

3-[1-(2-Chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324522
4-(2-bromo-4-fluorophenyl)-N-(2-bromo-4-methylphenyl)-1,3-dimethylpyrazol-5-amine
CID 118467878
5-amino-3-{2-[3-bromo-4-(dimethylamino)phenyl]-1-cyanovinyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 56698569
5-Amino-7-(3-bromophenyl)-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797393
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-oxo-1-[2-(trifluoromethyl)anilino]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324498
3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2324499
N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2324504
3-[1-(2-Bromophenyl)imino-2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-morpholin-4-ylpyrazolo[4,3-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 3342473
3-[1-(2-Bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-1-morpholin-4-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4062848
3-[1-(2-Bromo-4-nitroanilino)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4131828
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 4341024
3-[3-(4-Fluorophenyl)-2,7-dimethyl-1-(4-nitroanilino)-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 5048126

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The IUPAC name of 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324521) is 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1ccc(NP2(=O)c3c(C)nn(CCC#N)c3N=C(c3ccc(F)cc3)N2C)c(Br)c1.
What is the InChIKey of 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is PLZSZAMEYXTNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN6OP/c1-14-5-10-19(18(23)13-14)28-32(31)20-15(2)27-30(12-4-11-25)22(20)26-21(29(32)3)16-6-8-17(24)9-7-16/h5-10,13H,4,12H2,1-3H3,(H,28,31).
What are the key properties of 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 515.33 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bromo-4-methylanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).