5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole

C11H13FN2 — CID 123371916

IUPAC5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole
SMILESC=C(F)/C=C(\C=CC)c1[nH]ncc1C
InChIInChI=1S/C11H13FN2/c1-4-5-10(6-9(3)12)11-8(2)7-13-14-11/h4-7H,3H2,1-2H3,(H,13,14)/b5-4?,10-6+
InChIKeyCSCLLOSOPYBTSZ-PFQJZCSNSA-N
MW192.24 g/mol
LogP3.16
Rot. Bonds3

About 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole

5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole (PubChem CID 123371916) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole
PubChem CID123371916
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole
SMILESC=C(F)/C=C(\C=CC)c1[nH]ncc1C
InChIInChI=1S/C11H13FN2/c1-4-5-10(6-9(3)12)11-8(2)7-13-14-11/h4-7H,3H2,1-2H3,(H,13,14)/b5-4?,10-6+
InChIKeyCSCLLOSOPYBTSZ-PFQJZCSNSA-N
XLogP3.16
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole?
The IUPAC name of 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole (CID 123371916) is 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole.
What is the SMILES notation for 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole?
The canonical SMILES for 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole is C=C(F)/C=C(\C=CC)c1[nH]ncc1C.
What is the InChIKey of 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole?
The InChIKey is CSCLLOSOPYBTSZ-PFQJZCSNSA-N. The full InChI is InChI=1S/C11H13FN2/c1-4-5-10(6-9(3)12)11-8(2)7-13-14-11/h4-7H,3H2,1-2H3,(H,13,14)/b5-4?,10-6+.
What are the key properties of 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole?
5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole has a molecular weight of 192.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-2-fluorohepta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazole is sourced from PubChem (CID 123371916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).