4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole

C11H13FN2 — CID 145324663

IUPAC4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole
SMILESC=C/C(=C\C(F)=C/C)c1cnn(C)c1
InChIInChI=1S/C11H13FN2/c1-4-9(6-11(12)5-2)10-7-13-14(3)8-10/h4-8H,1H2,2-3H3/b9-6+,11-5+
InChIKeyJRMIGWSQFMEATL-XIPKQYMXSA-N
MW192.24 g/mol
LogP2.86
Rot. Bonds3

About 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole

4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole (PubChem CID 145324663) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole
PubChem CID145324663
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole
SMILESC=C/C(=C\C(F)=C/C)c1cnn(C)c1
InChIInChI=1S/C11H13FN2/c1-4-9(6-11(12)5-2)10-7-13-14(3)8-10/h4-8H,1H2,2-3H3/b9-6+,11-5+
InChIKeyJRMIGWSQFMEATL-XIPKQYMXSA-N
XLogP2.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-((1E)-3-chloroprop-1-en-1-yl)-1-methyl-1H-pyrazole
CID 121514065
3-(difluoromethyl)-4-ethenyl-1-methyl-1H-pyrazole
CID 59499487
1-[(Z)-2-fluoroprop-1-enyl]-4-propan-2-ylpyrazole
CID 68044698
4-Ethenyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162145
4-ethenyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 90162148
4-Ethenyl-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357782
(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-But-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole
CID 123152613
4-(3-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123160841
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
4-[5-(Difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
CID 123878340

Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole?
The IUPAC name of 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole (CID 145324663) is 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole.
What is the SMILES notation for 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole?
The canonical SMILES for 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole is C=C/C(=C\C(F)=C/C)c1cnn(C)c1.
What is the InChIKey of 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole?
The InChIKey is JRMIGWSQFMEATL-XIPKQYMXSA-N. The full InChI is InChI=1S/C11H13FN2/c1-4-9(6-11(12)5-2)10-7-13-14(3)8-10/h4-8H,1H2,2-3H3/b9-6+,11-5+.
What are the key properties of 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole?
4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole has a molecular weight of 192.24 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrazole is sourced from PubChem (CID 145324663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).