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

C26H25FN5OP — CID 2323961

IUPACN-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1cccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)c1C
InChIInChI=1S/C26H25FN5OP/c1-17-11-10-16-23(18(17)2)30-34(33)24-19(3)29-32(20-12-6-5-7-13-20)26(24)28-25(31(34)4)21-14-8-9-15-22(21)27/h5-16H,1-4H3,(H,30,33)
InChIKeySPQNGIMXDCIAFE-UHFFFAOYSA-N
MW473.49 g/mol
LogP5.89
Rot. Bonds4

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

N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2323961) has the molecular formula C26H25FN5OP and a molecular weight of 473.49 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID2323961
Molecular FormulaC26H25FN5OP
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC NameN-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1cccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)c1C
InChIInChI=1S/C26H25FN5OP/c1-17-11-10-16-23(18(17)2)30-34(33)24-19(3)29-32(20-12-6-5-7-13-20)26(24)28-25(31(34)4)21-14-8-9-15-22(21)27/h5-16H,1-4H3,(H,30,33)
InChIKeySPQNGIMXDCIAFE-UHFFFAOYSA-N
XLogP5.89
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
N-[(E)-(5-imino-3-methyl-1-phenylpyrazol-4-ylidene)amino]-2,3-dimethylaniline
CID 764724
1-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-3-naphthalen-1-ylurea
CID 117967558
1,3-Bis(2-methylphenyl)-1H-pyrazol-5-amine
CID 4204944
1-(2,3-Dimethylphenyl)-3-(3-methyl-1-phenyl-1H-pyrazol-5-yl)urea
CID 117967849
1-(4-Fluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-5-amine
CID 3535713
1-(2-Fluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-5-amine
CID 4079128
N'-(1,3-diphenylpyrazol-5-yl)-N,N-dimethylbenzenecarboximidamide
CID 52942147
N,N-diethyl-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2322840
1-Ethoxy-3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323949
1-Ethoxy-3-(2-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
CID 2323959

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2323961) is N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1cccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccccc3F)N2C)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is SPQNGIMXDCIAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN5OP/c1-17-11-10-16-23(18(17)2)30-34(33)24-19(3)29-32(20-12-6-5-7-13-20)26(24)28-25(31(34)4)21-14-8-9-15-22(21)27/h5-16H,1-4H3,(H,30,33).
What are the key properties of N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 473.49 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2323961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).