4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole

C11H14F2N2O — CID 123878340

IUPAC4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
SMILESCC=C(C=C(C)OC(F)F)c1cnn(C)c1
InChIInChI=1S/C11H14F2N2O/c1-4-9(5-8(2)16-11(12)13)10-6-14-15(3)7-10/h4-7,11H,1-3H3
InChIKeyZGMIAHROFHLALF-UHFFFAOYSA-N
MW228.24 g/mol
LogP2.97
Rot. Bonds4

About 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole

4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole (PubChem CID 123878340) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
PubChem CID123878340
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
SMILESCC=C(C=C(C)OC(F)F)c1cnn(C)c1
InChIInChI=1S/C11H14F2N2O/c1-4-9(5-8(2)16-11(12)13)10-6-14-15(3)7-10/h4-7,11H,1-3H3
InChIKeyZGMIAHROFHLALF-UHFFFAOYSA-N
XLogP2.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-(4,4-Difluorocyclohex-1-en-1-yl)-1-(methoxymethyl)-1H-pyrazole
CID 89962122
(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
CID 118951926
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
7-Ethenyl-3-fluoro-5-(1-methylpyrazol-4-yl)cyclohepta-1,2,4,6-tetraen-1-amine
CID 126763540
1-(2,2-difluoroethyl)-4-[(E)-prop-1-enyl]pyrazole
CID 132036005
4-[(3E)-3-fluoropenta-1,3-dien-2-yl]-1-propan-2-ylpyrazole
CID 135175779
(2Z)-2-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-4-methyl-N-[(Z)-3-methyl-1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]but-1-enyl]penta-2,4-dien-1-imine
CID 135295117
ethane;1,1,1-trifluoro-2-methyl-3-[4-[(2E)-penta-2,4-dien-2-yl]pyrazol-1-yl]propan-2-ol
CID 142510623
4-[(2E,4Z,6E)-3-(difluoromethyl)octa-2,4,6-trien-4-yl]-1-methylpyrazole
CID 145090712
(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine
CID 145105885
Ethane;4-(4-methylpenta-1,3-dien-3-yl)-1-(trifluoromethyl)pyrazole
CID 153359423

Frequently Asked Questions

What is the IUPAC name of 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole?
The IUPAC name of 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole (CID 123878340) is 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole?
The canonical SMILES for 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole is CC=C(C=C(C)OC(F)F)c1cnn(C)c1.
What is the InChIKey of 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole?
The InChIKey is ZGMIAHROFHLALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c1-4-9(5-8(2)16-11(12)13)10-6-14-15(3)7-10/h4-7,11H,1-3H3.
What are the key properties of 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole?
4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole has a molecular weight of 228.24 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole is sourced from PubChem (CID 123878340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).