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

C10H11FN2O2 — CID 174737140

IUPAC5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid
SMILESC=CCC(C=CF)c1[nH]ncc1C(=O)O
InChIInChI=1S/C10H11FN2O2/c1-2-3-7(4-5-11)9-8(10(14)15)6-12-13-9/h2,4-7H,1,3H2,(H,12,13)(H,14,15)
InChIKeyAJIFMBHOSKHUHY-UHFFFAOYSA-N
MW210.21 g/mol
LogP2.25
Rot. Bonds5

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

5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid (PubChem CID 174737140) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid
PubChem CID174737140
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid
SMILESC=CCC(C=CF)c1[nH]ncc1C(=O)O
InChIInChI=1S/C10H11FN2O2/c1-2-3-7(4-5-11)9-8(10(14)15)6-12-13-9/h2,4-7H,1,3H2,(H,12,13)(H,14,15)
InChIKeyAJIFMBHOSKHUHY-UHFFFAOYSA-N
XLogP2.25
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-carboxylic acid?
The IUPAC name of 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid (CID 174737140) is 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid is C=CCC(C=CF)c1[nH]ncc1C(=O)O.
What is the InChIKey of 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid?
The InChIKey is AJIFMBHOSKHUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-2-3-7(4-5-11)9-8(10(14)15)6-12-13-9/h2,4-7H,1,3H2,(H,12,13)(H,14,15).
What are the key properties of 5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid?
5-(1-fluorohexa-1,5-dien-3-yl)-1H-pyrazole-4-carboxylic acid has a molecular weight of 210.21 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 174737140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).