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

C28H30F5N7O2 — CID 87164143

IUPAC2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(NC(c3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(F)(F)C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C28H30F5N7O2/c1-14-10-11-19(12-15(14)2)40-26(42)22(16(3)37-40)34-24(27(29,30)28(31,32)33)21-9-5-8-20(23(21)41)17-6-4-7-18(13-17)25-35-38-39-36-25/h5,8-12,17-18,24,34,37,41H,4,6-7,13H2,1-3H3,(H,35,36,38,39)
InChIKeyVXMDPHFBEBBJQK-UHFFFAOYSA-N
MW591.59 g/mol
LogP6.10
Rot. Bonds7

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

2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one (PubChem CID 87164143) has the molecular formula C28H30F5N7O2 and a molecular weight of 591.59 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one
PubChem CID87164143
Molecular FormulaC28H30F5N7O2
Molecular Weight591.59 g/mol
Exact Mass591.24
IUPAC Name2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(C)c(NC(c3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(F)(F)C(F)(F)F)c2=O)cc1C
InChIInChI=1S/C28H30F5N7O2/c1-14-10-11-19(12-15(14)2)40-26(42)22(16(3)37-40)34-24(27(29,30)28(31,32)33)21-9-5-8-20(23(21)41)17-6-4-7-18(13-17)25-35-38-39-36-25/h5,8-12,17-18,24,34,37,41H,4,6-7,13H2,1-3H3,(H,35,36,38,39)
InChIKeyVXMDPHFBEBBJQK-UHFFFAOYSA-N
XLogP6.10
TPSA124.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.59
LogP ≤ 56.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one?
The IUPAC name of 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one (CID 87164143) is 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one?
The canonical SMILES for 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(C)c(NC(c3cccc(C4CCCC(c5nn[nH]n5)C4)c3O)C(F)(F)C(F)(F)F)c2=O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one?
The InChIKey is VXMDPHFBEBBJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F5N7O2/c1-14-10-11-19(12-15(14)2)40-26(42)22(16(3)37-40)34-24(27(29,30)28(31,32)33)21-9-5-8-20(23(21)41)17-6-4-7-18(13-17)25-35-38-39-36-25/h5,8-12,17-18,24,34,37,41H,4,6-7,13H2,1-3H3,(H,35,36,38,39).
What are the key properties of 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one?
2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one has a molecular weight of 591.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)-5-methyl-4-[[2,2,3,3,3-pentafluoro-1-[2-hydroxy-3-[3-(2H-tetrazol-5-yl)cyclohexyl]phenyl]propyl]amino]-1H-pyrazol-3-one is sourced from PubChem (CID 87164143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).