ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol

C16H27F3N2O — CID 142510623

IUPACethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
SMILESC=C/C=C(\C)c1cnn(CC(C)(O)C(F)(F)F)c1.CC.CC
InChIInChI=1S/C12H15F3N2O.2C2H6/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15;2*1-2/h4-7,18H,1,8H2,2-3H3;2*1-2H3/b9-5+;;
InChIKeyRDALDVJMSRNVQL-KJDUPKRESA-N
MW320.40 g/mol
LogP4.84
Rot. Bonds4

About ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol

ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 142510623) has the molecular formula C16H27F3N2O and a molecular weight of 320.40 g/mol. Its IUPAC name is ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Nameethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
PubChem CID142510623
Molecular FormulaC16H27F3N2O
Molecular Weight320.40 g/mol
Exact Mass320.21
IUPAC Nameethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
SMILESC=C/C=C(\C)c1cnn(CC(C)(O)C(F)(F)F)c1.CC.CC
InChIInChI=1S/C12H15F3N2O.2C2H6/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15;2*1-2/h4-7,18H,1,8H2,2-3H3;2*1-2H3/b9-5+;;
InChIKeyRDALDVJMSRNVQL-KJDUPKRESA-N
XLogP4.84
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
4-[5-(Difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
CID 123878340
1-(2,2-difluoroethyl)-4-[(E)-prop-1-enyl]pyrazole
CID 132036005
Ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole
CID 153359423
4-[(2E,4Z,6Z)-6,7-difluorohepta-2,4,6-trien-2-yl]-1-methylpyrazole
CID 156099693
1-(difluoromethyl)-4-[(Z)-3-methylpent-2-en-2-yl]pyrazole
CID 156104348
4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole
CID 156794361
3-[4-(1-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]-1,1,1-trifluoropropan-2-ol
CID 56706978
1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
CID 142510624
4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole
CID 145324663
4-(4-Methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole
CID 153359424
2-(4-Penta-1,3-dien-3-ylpyrazol-1-yl)ethanol
CID 123431617

Frequently Asked Questions

What is the IUPAC name of ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?
The IUPAC name of ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol (CID 142510623) is ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol.
What is the SMILES notation for ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?
The canonical SMILES for ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol is C=C/C=C(\C)c1cnn(CC(C)(O)C(F)(F)F)c1.CC.CC.
What is the InChIKey of ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?
The InChIKey is RDALDVJMSRNVQL-KJDUPKRESA-N. The full InChI is InChI=1S/C12H15F3N2O.2C2H6/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15;2*1-2/h4-7,18H,1,8H2,2-3H3;2*1-2H3/b9-5+;;.
What are the key properties of ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?
ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol has a molecular weight of 320.40 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 142510623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).