1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid

C9H11FN2O2 — CID 154989165

IUPAC1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid
SMILESCC/C(=C\F)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C9H11FN2O2/c1-2-7(3-10)5-12-6-8(4-11-12)9(13)14/h3-4,6H,2,5H2,1H3,(H,13,14)/b7-3+
InChIKeyXHZVBSNZIPZZTN-XVNBXDOJSA-N
MW198.20 g/mol
LogP1.84
Rot. Bonds4

About 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid

1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid (PubChem CID 154989165) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid
PubChem CID154989165
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Name1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid
SMILESCC/C(=C\F)Cn1cc(C(=O)O)cn1
InChIInChI=1S/C9H11FN2O2/c1-2-7(3-10)5-12-6-8(4-11-12)9(13)14/h3-4,6H,2,5H2,1H3,(H,13,14)/b7-3+
InChIKeyXHZVBSNZIPZZTN-XVNBXDOJSA-N
XLogP1.84
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid (CID 154989165) is 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid is CC/C(=C\F)Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid?
The InChIKey is XHZVBSNZIPZZTN-XVNBXDOJSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-2-7(3-10)5-12-6-8(4-11-12)9(13)14/h3-4,6H,2,5H2,1H3,(H,13,14)/b7-3+.
What are the key properties of 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid?
1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid has a molecular weight of 198.20 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-(fluoromethylidene)butyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 154989165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).