1-(2,2-difluoroethyl)-4-heptylpyrazole

C12H20F2N2 — CID 135200704

IUPAC1-(2,2-difluoroethyl)-4-heptylpyrazole
SMILESCCCCCCCc1cnn(CC(F)F)c1
InChIInChI=1S/C12H20F2N2/c1-2-3-4-5-6-7-11-8-15-16(9-11)10-12(13)14/h8-9,12H,2-7,10H2,1H3
InChIKeyNBPXTZVNXCJJJD-UHFFFAOYSA-N
MW230.30 g/mol
LogP3.66
Rot. Bonds8

About 1-(2,2-difluoroethyl)-4-heptylpyrazole

1-(2,2-difluoroethyl)-4-heptylpyrazole (PubChem CID 135200704) has the molecular formula C12H20F2N2 and a molecular weight of 230.30 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-4-heptylpyrazole.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-4-heptylpyrazole
PubChem CID135200704
Molecular FormulaC12H20F2N2
Molecular Weight230.30 g/mol
Exact Mass230.16
IUPAC Name1-(2,2-difluoroethyl)-4-heptylpyrazole
SMILESCCCCCCCc1cnn(CC(F)F)c1
InChIInChI=1S/C12H20F2N2/c1-2-3-4-5-6-7-11-8-15-16(9-11)10-12(13)14/h8-9,12H,2-7,10H2,1H3
InChIKeyNBPXTZVNXCJJJD-UHFFFAOYSA-N
XLogP3.66
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-4-heptylpyrazole?
The IUPAC name of 1-(2,2-difluoroethyl)-4-heptylpyrazole (CID 135200704) is 1-(2,2-difluoroethyl)-4-heptylpyrazole.
What is the SMILES notation for 1-(2,2-difluoroethyl)-4-heptylpyrazole?
The canonical SMILES for 1-(2,2-difluoroethyl)-4-heptylpyrazole is CCCCCCCc1cnn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)-4-heptylpyrazole?
The InChIKey is NBPXTZVNXCJJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2/c1-2-3-4-5-6-7-11-8-15-16(9-11)10-12(13)14/h8-9,12H,2-7,10H2,1H3.
What are the key properties of 1-(2,2-difluoroethyl)-4-heptylpyrazole?
1-(2,2-difluoroethyl)-4-heptylpyrazole has a molecular weight of 230.30 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-4-heptylpyrazole is sourced from PubChem (CID 135200704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).