1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide

C13H16FN5O — CID 70909141

IUPAC1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(N)=O)c1-n1cccn1)CF
InChIInChI=1S/C13H16FN5O/c1-13(2,9-14)4-7-19-12(18-6-3-5-16-18)10(8-17-19)11(15)20/h3-8H,9H2,1-2H3,(H2,15,20)/b7-4+
InChIKeyKNYDSBQECMMZLK-QPJJXVBHSA-N
MW277.30 g/mol
LogP1.63
Rot. Bonds5

About 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide

1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide (PubChem CID 70909141) has the molecular formula C13H16FN5O and a molecular weight of 277.30 g/mol. Its IUPAC name is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
PubChem CID70909141
Molecular FormulaC13H16FN5O
Molecular Weight277.30 g/mol
Exact Mass277.13
IUPAC Name1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide
SMILESCC(C)(/C=C/n1ncc(C(N)=O)c1-n1cccn1)CF
InChIInChI=1S/C13H16FN5O/c1-13(2,9-14)4-7-19-12(18-6-3-5-16-18)10(8-17-19)11(15)20/h3-8H,9H2,1-2H3,(H2,15,20)/b7-4+
InChIKeyKNYDSBQECMMZLK-QPJJXVBHSA-N
XLogP1.63
TPSA78.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide (CID 70909141) is 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide is CC(C)(/C=C/n1ncc(C(N)=O)c1-n1cccn1)CF.
What is the InChIKey of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
The InChIKey is KNYDSBQECMMZLK-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H16FN5O/c1-13(2,9-14)4-7-19-12(18-6-3-5-16-18)10(8-17-19)11(15)20/h3-8H,9H2,1-2H3,(H2,15,20)/b7-4+.
What are the key properties of 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide?
1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide has a molecular weight of 277.30 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-fluoro-3,3-dimethylbut-1-enyl]-5-pyrazol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 70909141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).