2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C23H22N5OPS — CID 2324492

IUPAC2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccccc1NP1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2cccs2)N1C
InChIInChI=1S/C23H22N5OPS/c1-16-10-7-8-13-19(16)26-30(29)21-17(2)25-28(18-11-5-4-6-12-18)23(21)24-22(27(30)3)20-14-9-15-31-20/h4-15H,1-3H3,(H,26,29)
InChIKeyHKFUMUIRZQPKDN-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.50
Rot. Bonds4

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

2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2324492) has the molecular formula C23H22N5OPS and a molecular weight of 447.50 g/mol. Its IUPAC name is 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

Compound Name2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
PubChem CID2324492
Molecular FormulaC23H22N5OPS
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC Name2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
SMILESCc1ccccc1NP1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2cccs2)N1C
InChIInChI=1S/C23H22N5OPS/c1-16-10-7-8-13-19(16)26-30(29)21-17(2)25-28(18-11-5-4-6-12-18)23(21)24-22(27(30)3)20-14-9-15-31-20/h4-15H,1-3H3,(H,26,29)
InChIKeyHKFUMUIRZQPKDN-UHFFFAOYSA-N
XLogP5.50
TPSA62.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.50
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

1-phenyl-3-(thiophen-3-yl)-1H-pyrazol-5-amine
CID 43158972
N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)thiophene-2-carboximidamide
CID 2322865
1-(2-Cyanophenyl)-3-[1-(4-iodophenyl)-3-thiophen-2-ylpyrazol-5-yl]urea
CID 2742765
5-cyclopropyl-3-methyl-1,6-diphenyl-4-thiophen-2-yl-4H-pyrazolo[5,4-d]pyrimidine
CID 16276580
4-fluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173559
2,6-difluoro-N-[1-(2-methylphenyl)-3-thiophen-2-ylpyrazol-5-yl]benzenesulfonamide
CID 67173824
N-[2-(2-methylphenyl)-5-thiophen-2-ylpyrazol-3-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 67174038
1-(4-Fluorophenyl)-3-(4-methyl-1-phenyl-3-thiophen-2-ylpyrazol-5-yl)urea
CID 142685144
N-(4-ethylphenyl)-10-methyl-8-phenyl-11-(thiophen-2-yl)-8,11-dihydropyrazolo[3',4':4,5]pyrimido[1,2-a]quinoxalin-6-amine
CID 3722874
2-(1,3-Diphenyl-5-thiophen-2-ylpyrazol-4-yl)-1,4,5,6-tetrahydropyrimidine
CID 15415647
N-(3-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2323940
2,7-dimethyl-5-phenyl-1-sulfanylidene-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
CID 2323941

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The IUPAC name of 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2324492) is 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.
What is the SMILES notation for 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The canonical SMILES for 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1ccccc1NP1(=O)c2c(C)nn(-c3ccccc3)c2N=C(c2cccs2)N1C.
What is the InChIKey of 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
The InChIKey is HKFUMUIRZQPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N5OPS/c1-16-10-7-8-13-19(16)26-30(29)21-17(2)25-28(18-11-5-4-6-12-18)23(21)24-22(27(30)3)20-14-9-15-31-20/h4-15H,1-3H3,(H,26,29).
What are the key properties of 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?
2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 447.50 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-(2-methylphenyl)-1-oxo-5-phenyl-3-thiophen-2-ylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2324492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).