4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one

C28H33F2N7O2 — CID 66810511

IUPAC4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(C)(F)F)c2=O)cc1C
InChIInChI=1S/C28H33F2N7O2/c1-15-11-12-20(13-16(15)2)37-27(39)23(17(3)34-37)25(28(4,29)30)31-22-10-6-9-21(24(22)38)18-7-5-8-19(14-18)26-32-35-36-33-26/h6,9-13,18-19,25,31,34,38H,5,7-8,14H2,1-4H3,(H,32,33,35,36)
InChIKeyKBRSAUJYQBUEHY-UHFFFAOYSA-N
MW537.62 g/mol
LogP5.56
Rot. Bonds7

About 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one

4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 66810511) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID66810511
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(C)(F)F)c2=O)cc1C
InChIInChI=1S/C28H33F2N7O2/c1-15-11-12-20(13-16(15)2)37-27(39)23(17(3)34-37)25(28(4,29)30)31-22-10-6-9-21(24(22)38)18-7-5-8-19(14-18)26-32-35-36-33-26/h6,9-13,18-19,25,31,34,38H,5,7-8,14H2,1-4H3,(H,32,33,35,36)
InChIKeyKBRSAUJYQBUEHY-UHFFFAOYSA-N
XLogP5.56
TPSA124.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one (CID 66810511) is 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(C(Nc3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(C)(F)F)c2=O)cc1C.
What is the InChIKey of 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is KBRSAUJYQBUEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-15-11-12-20(13-16(15)2)37-27(39)23(17(3)34-37)25(28(4,29)30)31-22-10-6-9-21(24(22)38)18-7-5-8-19(14-18)26-32-35-36-33-26/h6,9-13,18-19,25,31,34,38H,5,7-8,14H2,1-4H3,(H,32,33,35,36).
What are the key properties of 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one?
4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 537.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]anilino]propyl]-2-(3,4-dimethylphenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 66810511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).