1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid

C14H21FN2O3 — CID 59496051

IUPAC1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
SMILESCC(C)COc1c(C(=O)O)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C14H21FN2O3/c1-10(2)8-20-12-11(13(18)19)7-16-17(12)6-5-14(3,4)9-15/h5-7,10H,8-9H2,1-4H3,(H,18,19)/b6-5+
InChIKeyCHEBILBGJZYNQR-AATRIKPKSA-N
MW284.33 g/mol
LogP3.08
Rot. Bonds7

About 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid

1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid (PubChem CID 59496051) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
PubChem CID59496051
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid
SMILESCC(C)COc1c(C(=O)O)cnn1/C=C/C(C)(C)CF
InChIInChI=1S/C14H21FN2O3/c1-10(2)8-20-12-11(13(18)19)7-16-17(12)6-5-14(3,4)9-15/h5-7,10H,8-9H2,1-4H3,(H,18,19)/b6-5+
InChIKeyCHEBILBGJZYNQR-AATRIKPKSA-N
XLogP3.08
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid (CID 59496051) is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid is CC(C)COc1c(C(=O)O)cnn1/C=C/C(C)(C)CF.
What is the InChIKey of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
The InChIKey is CHEBILBGJZYNQR-AATRIKPKSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-10(2)8-20-12-11(13(18)19)7-16-17(12)6-5-14(3,4)9-15/h5-7,10H,8-9H2,1-4H3,(H,18,19)/b6-5+.
What are the key properties of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid?
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid has a molecular weight of 284.33 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-(2-methylpropoxy)pyrazole-4-carboxylic acid is sourced from PubChem (CID 59496051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).