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

C10H11FN2 — CID 123188772

IUPAC5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole
SMILESC=C/C(=C\C(=C)F)c1[nH]ncc1C
InChIInChI=1S/C10H11FN2/c1-4-9(5-8(3)11)10-7(2)6-12-13-10/h4-6H,1,3H2,2H3,(H,12,13)/b9-5+
InChIKeyDKIADDKNBUBUAC-WEVVVXLNSA-N
MW178.21 g/mol
LogP2.77
Rot. Bonds3

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

5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole (PubChem CID 123188772) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole.

Molecular Properties

Compound Name5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole
PubChem CID123188772
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole
SMILESC=C/C(=C\C(=C)F)c1[nH]ncc1C
InChIInChI=1S/C10H11FN2/c1-4-9(5-8(3)11)10-7(2)6-12-13-10/h4-6H,1,3H2,2H3,(H,12,13)/b9-5+
InChIKeyDKIADDKNBUBUAC-WEVVVXLNSA-N
XLogP2.77
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-3-phenyl-1H-pyrazole
CID 283921
4-fluoro-3-phenyl-1H-pyrazole
CID 49831422
5-(2,6-difluorophenyl)-4-ethyl-1H-pyrazole
CID 2805452
4-methyl-5-(propan-2-yl)-1H-pyrazole
CID 3815893
3-(4-Fluorophenyl)-4-methyl-1H-pyrazole
CID 20686953
6,7-Dihydroindazole
CID 15072748
1-[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methanamine
CID 79487322
4,4-difluoro-1H-cyclopenta[f]indazole
CID 91401390
3-ethyl-4-methyl-1H-pyrazole
CID 3811100
4-Ethyl-3-phenylpyrazole
CID 4359245
Isopropenylpyrazole
CID 11105329
4,5-Dihydroindazole
CID 66919339

Frequently Asked Questions

What is the IUPAC name of 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole?
The IUPAC name of 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole (CID 123188772) is 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole.
What is the SMILES notation for 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole?
The canonical SMILES for 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole is C=C/C(=C\C(=C)F)c1[nH]ncc1C.
What is the InChIKey of 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole?
The InChIKey is DKIADDKNBUBUAC-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H11FN2/c1-4-9(5-8(3)11)10-7(2)6-12-13-10/h4-6H,1,3H2,2H3,(H,12,13)/b9-5+.
What are the key properties of 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole?
5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole has a molecular weight of 178.21 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-4-methyl-1H-pyrazole is sourced from PubChem (CID 123188772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).