5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane

C28H33F5N2 — CID 163302752

IUPAC5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane
SMILESC=C(/C(=C/C)c1c(C)cc(C(F)(F)F)cc1-c1[nH]ncc1C)c1c(F)ccc(C)c1F.CC.CC
InChIInChI=1S/C24H21F5N2.2C2H6/c1-6-17(15(5)21-19(25)8-7-12(2)22(21)26)20-13(3)9-16(24(27,28)29)10-18(20)23-14(4)11-30-31-23;2*1-2/h6-11H,5H2,1-4H3,(H,30,31);2*1-2H3/b17-6-;;
InChIKeyWJANWLLUHSITKM-QMNZVVPRSA-N
MW492.58 g/mol
LogP9.47
Rot. Bonds4

About 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane

5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane (PubChem CID 163302752) has the molecular formula C28H33F5N2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane.

Molecular Properties

Compound Name5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane
PubChem CID163302752
Molecular FormulaC28H33F5N2
Molecular Weight492.58 g/mol
Exact Mass492.26
IUPAC Name5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane
SMILESC=C(/C(=C/C)c1c(C)cc(C(F)(F)F)cc1-c1[nH]ncc1C)c1c(F)ccc(C)c1F.CC.CC
InChIInChI=1S/C24H21F5N2.2C2H6/c1-6-17(15(5)21-19(25)8-7-12(2)22(21)26)20-13(3)9-16(24(27,28)29)10-18(20)23-14(4)11-30-31-23;2*1-2/h6-11H,5H2,1-4H3,(H,30,31);2*1-2H3/b17-6-;;
InChIKeyWJANWLLUHSITKM-QMNZVVPRSA-N
XLogP9.47
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-4-phenylpyrazol
CID 139601
4-phenyl-3-(trifluoromethyl)-1H-pyrazole
CID 2740124
5-benzhydryl-1H-pyrazole
CID 2806015
4-Methyl-3-phenyl-1H-pyrazole
CID 283921
2-[4-(3-Methyl-1H-pyrazol-4-YL)phenyl]ethanamine
CID 16122634
3-(naphthalen-1-yl)-1H-pyrazole
CID 2737035
4-(4-Fluorophenyl)-3-Methyl-1h-Pyrazole
CID 67563593
4-phenyl-6-(trifluoromethyl)-1H-indazole
CID 71735205
[4-(5-methyl-1H-pyrazol-4-yl)phenyl]methanamine
CID 16658020
7,10-Dimethyl-1,4,5,6-tetrahydro-1,2-diaza-benzo[e]azulene
CID 44330650
5-[5-fluoro-2-(trifluoromethyl)phenyl]-1H-indazole
CID 90645452
4-fluoro-5-[2-(trifluoromethyl)phenyl]-1H-indazole
CID 90645454

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane?
The IUPAC name of 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane (CID 163302752) is 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane.
What is the SMILES notation for 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane?
The canonical SMILES for 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane is C=C(/C(=C/C)c1c(C)cc(C(F)(F)F)cc1-c1[nH]ncc1C)c1c(F)ccc(C)c1F.CC.CC.
What is the InChIKey of 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane?
The InChIKey is WJANWLLUHSITKM-QMNZVVPRSA-N. The full InChI is InChI=1S/C24H21F5N2.2C2H6/c1-6-17(15(5)21-19(25)8-7-12(2)22(21)26)20-13(3)9-16(24(27,28)29)10-18(20)23-14(4)11-30-31-23;2*1-2/h6-11H,5H2,1-4H3,(H,30,31);2*1-2H3/b17-6-;;.
What are the key properties of 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane?
5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane has a molecular weight of 492.58 g/mol, XLogP of 9.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3Z)-2-(2,6-difluoro-3-methylphenyl)penta-1,3-dien-3-yl]-3-methyl-5-(trifluoromethyl)phenyl]-4-methyl-1H-pyrazole;ethane is sourced from PubChem (CID 163302752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).