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

C12H15F3N2O — CID 142510624

IUPAC1,1,1-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
InChIInChI=1S/C12H15F3N2O/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15/h4-7,18H,1,8H2,2-3H3/b9-5+
InChIKeyIXLHKKDSQQPFCY-WEVVVXLNSA-N
MW260.26 g/mol
LogP2.79
Rot. Bonds4

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

1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol (PubChem CID 142510624) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
PubChem CID142510624
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1,1,1-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
InChIInChI=1S/C12H15F3N2O/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15/h4-7,18H,1,8H2,2-3H3/b9-5+
InChIKeyIXLHKKDSQQPFCY-WEVVVXLNSA-N
XLogP2.79
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.79
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-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
CID 118951977
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;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
CID 142510623
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
3-(1-Ethylpyrazol-4-yl)-4,4,4-trifluorobut-2-enoic acid
CID 121597272
3-(4-ethyl-1H-pyrazol-1-yl)-1,1,1-trifluoropropan-2-ol
CID 126846291

Frequently Asked Questions

What is the IUPAC name of 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 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol (CID 142510624) is 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 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 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.
What is the InChIKey of 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?
The InChIKey is IXLHKKDSQQPFCY-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-4-5-9(2)10-6-16-17(7-10)8-11(3,18)12(13,14)15/h4-7,18H,1,8H2,2-3H3/b9-5+.
What are the key properties of 1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol?
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 260.26 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 142510624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).