(E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid

C8H9FN2O2 — CID 83089049

IUPAC(E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid
SMILESCc1nn(C)cc1/C=C(/F)C(=O)O
InChIInChI=1S/C8H9FN2O2/c1-5-6(4-11(2)10-5)3-7(9)8(12)13/h3-4H,1-2H3,(H,12,13)/b7-3+
InChIKeyPCXLDVKQTXASNO-XVNBXDOJSA-N
MW184.17 g/mol
LogP1.12
Rot. Bonds2

About (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid

(E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid (PubChem CID 83089049) has the molecular formula C8H9FN2O2 and a molecular weight of 184.17 g/mol. Its IUPAC name is (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid
PubChem CID83089049
Molecular FormulaC8H9FN2O2
Molecular Weight184.17 g/mol
Exact Mass184.06
IUPAC Name(E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid
SMILESCc1nn(C)cc1/C=C(/F)C(=O)O
InChIInChI=1S/C8H9FN2O2/c1-5-6(4-11(2)10-5)3-7(9)8(12)13/h3-4H,1-2H3,(H,12,13)/b7-3+
InChIKeyPCXLDVKQTXASNO-XVNBXDOJSA-N
XLogP1.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.17
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid (CID 83089049) is (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid is Cc1nn(C)cc1/C=C(/F)C(=O)O.
What is the InChIKey of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid?
The InChIKey is PCXLDVKQTXASNO-XVNBXDOJSA-N. The full InChI is InChI=1S/C8H9FN2O2/c1-5-6(4-11(2)10-5)3-7(9)8(12)13/h3-4H,1-2H3,(H,12,13)/b7-3+.
What are the key properties of (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid?
(E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid has a molecular weight of 184.17 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethylpyrazol-4-yl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 83089049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).