N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C25H23ClN5OP — CID 2323943

IUPACN-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)cc1Cl
InChIInChI=1S/C25H23ClN5OP/c1-17-14-15-20(16-22(17)26)29-33(32)23-18(2)28-31(21-12-8-5-9-13-21)25(23)27-24(30(33)3)19-10-6-4-7-11-19/h4-16H,1-3H3,(H,29,32)
InChIKeyZATGFQIXKZMBAT-UHFFFAOYSA-N
MW475.92 g/mol
LogP6.10
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2323943) has the molecular formula C25H23ClN5OP and a molecular weight of 475.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID2323943
Molecular FormulaC25H23ClN5OP
Molecular Weight475.92 g/mol
Exact Mass475.13
IUPAC NameN-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)cc1Cl
InChIInChI=1S/C25H23ClN5OP/c1-17-14-15-20(16-22(17)26)29-33(32)23-18(2)28-31(21-12-8-5-9-13-21)25(23)27-24(30(33)3)19-10-6-4-7-11-19/h4-16H,1-3H3,(H,29,32)
InChIKeyZATGFQIXKZMBAT-UHFFFAOYSA-N
XLogP6.10
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.92
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2323943) is N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3)N2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is ZATGFQIXKZMBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN5OP/c1-17-14-15-20(16-22(17)26)29-33(32)23-18(2)28-31(21-12-8-5-9-13-21)25(23)27-24(30(33)3)19-10-6-4-7-11-19/h4-16H,1-3H3,(H,29,32).
What are the key properties of N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 475.92 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2,7-dimethyl-1-oxo-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2323943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).