1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole

C12H14FN3S — CID 90753693

IUPAC1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole
SMILESC=CC(Cn1ccc(N=S)n1)=C(F)C(=C)CC
InChIInChI=1S/C12H14FN3S/c1-4-9(3)12(13)10(5-2)8-16-7-6-11(14-16)15-17/h5-7H,2-4,8H2,1H3
InChIKeySKWWSDBFXOENAX-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.62
Rot. Bonds6

About 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole

1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole (PubChem CID 90753693) has the molecular formula C12H14FN3S and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole.

Molecular Properties

Compound Name1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole
PubChem CID90753693
Molecular FormulaC12H14FN3S
Molecular Weight251.33 g/mol
Exact Mass251.09
IUPAC Name1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole
SMILESC=CC(Cn1ccc(N=S)n1)=C(F)C(=C)CC
InChIInChI=1S/C12H14FN3S/c1-4-9(3)12(13)10(5-2)8-16-7-6-11(14-16)15-17/h5-7H,2-4,8H2,1H3
InChIKeySKWWSDBFXOENAX-UHFFFAOYSA-N
XLogP3.62
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-[6-(difluoromethylidene)cyclohexa-2,4-dien-1-ylidene]methyl]pyrazole
CID 134963629
1-[5-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazol-3-amine
CID 66588278
1-(3,5-Difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70214179
1-(2-Fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70216304
1-[(6-Fluorocyclohexa-2,4-dien-1-yl)methyl]-3-thionitrosopyrazole
CID 89742467
N-[1-(2-ethenyl-3-fluorohex-2-enyl)pyrazol-3-yl]methanethioamide
CID 90864428
1-[(4-Fluorocyclohexa-2,4-dien-1-yl)methyl]pyrazole
CID 117681936
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-(4-Ethyl-3-fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 135232950
5-fluoro-1-(1-methylpyrazol-3-yl)-2H-pyridine
CID 141425886
1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 143518768
1-[(2E)-2-ethenyl-4-fluoro-5-methylhexa-2,4-dienyl]pyrazole
CID 171090123

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole?
The IUPAC name of 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole (CID 90753693) is 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole.
What is the SMILES notation for 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole?
The canonical SMILES for 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole is C=CC(Cn1ccc(N=S)n1)=C(F)C(=C)CC.
What is the InChIKey of 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole?
The InChIKey is SKWWSDBFXOENAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3S/c1-4-9(3)12(13)10(5-2)8-16-7-6-11(14-16)15-17/h5-7H,2-4,8H2,1H3.
What are the key properties of 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole?
1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole has a molecular weight of 251.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole is sourced from PubChem (CID 90753693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).