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

C21H19ClFN6OP — CID 2324522

IUPAC3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=O)(Nc1ccccc1Cl)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H19ClFN6OP/c1-14-19-21(29(26-14)13-5-12-24)25-20(15-8-10-16(23)11-9-15)28(2)31(19,30)27-18-7-4-3-6-17(18)22/h3-4,6-11H,5,13H2,1-2H3,(H,27,30)
InChIKeyUGFGGWJWTJOCRG-UHFFFAOYSA-N
MW456.85 g/mol
LogP4.85
Rot. Bonds5

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

3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324522) has the molecular formula C21H19ClFN6OP and a molecular weight of 456.85 g/mol. Its IUPAC name is 3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
PubChem CID2324522
Molecular FormulaC21H19ClFN6OP
Molecular Weight456.85 g/mol
Exact Mass456.10
IUPAC Name3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
SMILESCc1nn(CCC#N)c2c1P(=O)(Nc1ccccc1Cl)N(C)C(c1ccc(F)cc1)=N2
InChIInChI=1S/C21H19ClFN6OP/c1-14-19-21(29(26-14)13-5-12-24)25-20(15-8-10-16(23)11-9-15)28(2)31(19,30)27-18-7-4-3-6-17(18)22/h3-4,6-11H,5,13H2,1-2H3,(H,27,30)
InChIKeyUGFGGWJWTJOCRG-UHFFFAOYSA-N
XLogP4.85
TPSA86.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.85
LogP ≤ 54.85
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-(Diethylamino)-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324507
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
5-Amino-2-(4-chlorophenyl)-7-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797386
5-Amino-7-(4-chlorophenyl)-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797387
5-Amino-7-(3-chlorophenyl)-2-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797390
5-Amino-2-(4-chlorophenyl)-7-(p-tolyl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 137797427
5-Amino-2,7-bis(4-chlorophenyl)-4,7-dihydropyrazolo-[1,5-a]pyrimidine-6-carbonitrile
CID 137797446
N-(4-chlorophenyl)-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2323952
3-(2-fluorophenyl)-2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2323954
N-(4-chlorophenyl)-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2323956
N-(2-chloro-4-methylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2323962
3-[3-(2-Fluorophenyl)-2,7-dimethyl-1-(3-nitroanilino)-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
CID 2324458

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloroanilino)-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-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324522) is 3-[1-(2-chloroanilino)-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-chloroanilino)-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-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=O)(Nc1ccccc1Cl)N(C)C(c1ccc(F)cc1)=N2.
What is the InChIKey of 3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
The InChIKey is UGFGGWJWTJOCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN6OP/c1-14-19-21(29(26-14)13-5-12-24)25-20(15-8-10-16(23)11-9-15)28(2)31(19,30)27-18-7-4-3-6-17(18)22/h3-4,6-11H,5,13H2,1-2H3,(H,27,30).
What are the key properties of 3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?
3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 456.85 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloroanilino)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxopyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).