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

C25H22ClFN5OP — CID 2324505

IUPACN-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1Cl
InChIInChI=1S/C25H22ClFN5OP/c1-16-9-14-20(15-22(16)26)30-34(33)23-17(2)29-32(21-7-5-4-6-8-21)25(23)28-24(31(34)3)18-10-12-19(27)13-11-18/h4-15H,1-3H3,(H,30,33)
InChIKeySSWTXHQLZVRMQJ-UHFFFAOYSA-N
MW493.91 g/mol
LogP6.24
Rot. Bonds4

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

N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2324505) has the molecular formula C25H22ClFN5OP and a molecular weight of 493.91 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID2324505
Molecular FormulaC25H22ClFN5OP
Molecular Weight493.91 g/mol
Exact Mass493.12
IUPAC NameN-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1Cl
InChIInChI=1S/C25H22ClFN5OP/c1-16-9-14-20(15-22(16)26)30-34(33)23-17(2)29-32(21-7-5-4-6-8-21)25(23)28-24(31(34)3)18-10-12-19(27)13-11-18/h4-15H,1-3H3,(H,30,33)
InChIKeySSWTXHQLZVRMQJ-UHFFFAOYSA-N
XLogP6.24
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 56.24
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)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2324505) is N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is SSWTXHQLZVRMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN5OP/c1-16-9-14-20(15-22(16)26)30-34(33)23-17(2)29-32(21-7-5-4-6-8-21)25(23)28-24(31(34)3)18-10-12-19(27)13-11-18/h4-15H,1-3H3,(H,30,33).
What are the key properties of N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
N-(3-chloro-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 493.91 g/mol, XLogP of 6.24, 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)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2324505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).