6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine

C12H14ClFN4 — CID 166105209

IUPAC6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine
SMILESCC(C)/C=C/C(F)Cn1ncc2ncc(Cl)nc21
InChIInChI=1S/C12H14ClFN4/c1-8(2)3-4-9(14)7-18-12-10(5-16-18)15-6-11(13)17-12/h3-6,8-9H,7H2,1-2H3/b4-3+
InChIKeyKMXLSDXAZVKTPY-ONEGZZNKSA-N
MW268.72 g/mol
LogP3.03
Rot. Bonds4

About 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine

6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine (PubChem CID 166105209) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine.

Molecular Properties

Compound Name6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine
PubChem CID166105209
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine
SMILESCC(C)/C=C/C(F)Cn1ncc2ncc(Cl)nc21
InChIInChI=1S/C12H14ClFN4/c1-8(2)3-4-9(14)7-18-12-10(5-16-18)15-6-11(13)17-12/h3-6,8-9H,7H2,1-2H3/b4-3+
InChIKeyKMXLSDXAZVKTPY-ONEGZZNKSA-N
XLogP3.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine?
The IUPAC name of 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine (CID 166105209) is 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine.
What is the SMILES notation for 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine?
The canonical SMILES for 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine is CC(C)/C=C/C(F)Cn1ncc2ncc(Cl)nc21.
What is the InChIKey of 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine?
The InChIKey is KMXLSDXAZVKTPY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-8(2)3-4-9(14)7-18-12-10(5-16-18)15-6-11(13)17-12/h3-6,8-9H,7H2,1-2H3/b4-3+.
What are the key properties of 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine?
6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine has a molecular weight of 268.72 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(E)-2-fluoro-5-methylhex-3-enyl]pyrazolo[3,4-b]pyrazine is sourced from PubChem (CID 166105209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).