4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde

C8H8F2N2O — CID 105441978

IUPAC4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde
SMILESCn1nc(C=O)c2c1CCC2(F)F
InChIInChI=1S/C8H8F2N2O/c1-12-6-2-3-8(9,10)7(6)5(4-13)11-12/h4H,2-3H2,1H3
InChIKeyKDATWCVAZMZNBK-UHFFFAOYSA-N
MW186.16 g/mol
LogP1.27
Rot. Bonds1

About 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde

4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde (PubChem CID 105441978) has the molecular formula C8H8F2N2O and a molecular weight of 186.16 g/mol. Its IUPAC name is 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde
PubChem CID105441978
Molecular FormulaC8H8F2N2O
Molecular Weight186.16 g/mol
Exact Mass186.06
IUPAC Name4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde
SMILESCn1nc(C=O)c2c1CCC2(F)F
InChIInChI=1S/C8H8F2N2O/c1-12-6-2-3-8(9,10)7(6)5(4-13)11-12/h4H,2-3H2,1H3
InChIKeyKDATWCVAZMZNBK-UHFFFAOYSA-N
XLogP1.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde?
The IUPAC name of 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde (CID 105441978) is 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde.
What is the SMILES notation for 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde?
The canonical SMILES for 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde is Cn1nc(C=O)c2c1CCC2(F)F.
What is the InChIKey of 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde?
The InChIKey is KDATWCVAZMZNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O/c1-12-6-2-3-8(9,10)7(6)5(4-13)11-12/h4H,2-3H2,1H3.
What are the key properties of 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde?
4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde has a molecular weight of 186.16 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-methyl-5,6-dihydrocyclopenta[c]pyrazole-3-carbaldehyde is sourced from PubChem (CID 105441978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).