5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde

C10H11FN2O — CID 174736811

IUPAC5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde
SMILESC=CCC(C=CF)c1[nH]ncc1C=O
InChIInChI=1S/C10H11FN2O/c1-2-3-8(4-5-11)10-9(7-14)6-12-13-10/h2,4-8H,1,3H2,(H,12,13)
InChIKeyNGLNZBNAZPPOJO-UHFFFAOYSA-N
MW194.21 g/mol
LogP2.37
Rot. Bonds5

About 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde

5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde (PubChem CID 174736811) has the molecular formula C10H11FN2O and a molecular weight of 194.21 g/mol. Its IUPAC name is 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde
PubChem CID174736811
Molecular FormulaC10H11FN2O
Molecular Weight194.21 g/mol
Exact Mass194.09
IUPAC Name5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde
SMILESC=CCC(C=CF)c1[nH]ncc1C=O
InChIInChI=1S/C10H11FN2O/c1-2-3-8(4-5-11)10-9(7-14)6-12-13-10/h2,4-8H,1,3H2,(H,12,13)
InChIKeyNGLNZBNAZPPOJO-UHFFFAOYSA-N
XLogP2.37
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde?
The IUPAC name of 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde (CID 174736811) is 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde?
The canonical SMILES for 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde is C=CCC(C=CF)c1[nH]ncc1C=O.
What is the InChIKey of 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde?
The InChIKey is NGLNZBNAZPPOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O/c1-2-3-8(4-5-11)10-9(7-14)6-12-13-10/h2,4-8H,1,3H2,(H,12,13).
What are the key properties of 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde?
5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde has a molecular weight of 194.21 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carbaldehyde is sourced from PubChem (CID 174736811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).