3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole

C12H15FN2 — CID 175616052

IUPAC3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole
SMILESC=C/C=C(\c1c(C=C)n[nH]c1F)C(C)C
InChIInChI=1S/C12H15FN2/c1-5-7-9(8(3)4)11-10(6-2)14-15-12(11)13/h5-8H,1-2H2,3-4H3,(H,14,15)/b9-7-
InChIKeyYRTCSRZVYPEOHQ-CLFYSBASSA-N
MW206.26 g/mol
LogP3.42
Rot. Bonds4

About 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole

3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole (PubChem CID 175616052) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole.

Molecular Properties

Compound Name3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole
PubChem CID175616052
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole
SMILESC=C/C=C(\c1c(C=C)n[nH]c1F)C(C)C
InChIInChI=1S/C12H15FN2/c1-5-7-9(8(3)4)11-10(6-2)14-15-12(11)13/h5-8H,1-2H2,3-4H3,(H,14,15)/b9-7-
InChIKeyYRTCSRZVYPEOHQ-CLFYSBASSA-N
XLogP3.42
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.42
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 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole?
The IUPAC name of 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole (CID 175616052) is 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole.
What is the SMILES notation for 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole?
The canonical SMILES for 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole is C=C/C=C(\c1c(C=C)n[nH]c1F)C(C)C.
What is the InChIKey of 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole?
The InChIKey is YRTCSRZVYPEOHQ-CLFYSBASSA-N. The full InChI is InChI=1S/C12H15FN2/c1-5-7-9(8(3)4)11-10(6-2)14-15-12(11)13/h5-8H,1-2H2,3-4H3,(H,14,15)/b9-7-.
What are the key properties of 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole?
3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole has a molecular weight of 206.26 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-fluoro-4-[(3Z)-2-methylhexa-3,5-dien-3-yl]-1H-pyrazole is sourced from PubChem (CID 175616052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).