1-(3-tert-butylphenyl)-4-fluoropyrazole

C13H15FN2 — CID 146480289

IUPAC1-(3-tert-butylphenyl)-4-fluoropyrazole
SMILESCC(C)(C)c1cccc(-n2cc(F)cn2)c1
InChIInChI=1S/C13H15FN2/c1-13(2,3)10-5-4-6-12(7-10)16-9-11(14)8-15-16/h4-9H,1-3H3
InChIKeyVQPWKNOEKLCLMV-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.31
Rot. Bonds1

About 1-(3-tert-butylphenyl)-4-fluoropyrazole

1-(3-tert-butylphenyl)-4-fluoropyrazole (PubChem CID 146480289) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-4-fluoropyrazole.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-4-fluoropyrazole
PubChem CID146480289
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name1-(3-tert-butylphenyl)-4-fluoropyrazole
SMILESCC(C)(C)c1cccc(-n2cc(F)cn2)c1
InChIInChI=1S/C13H15FN2/c1-13(2,3)10-5-4-6-12(7-10)16-9-11(14)8-15-16/h4-9H,1-3H3
InChIKeyVQPWKNOEKLCLMV-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-4-fluoropyrazole?
The IUPAC name of 1-(3-tert-butylphenyl)-4-fluoropyrazole (CID 146480289) is 1-(3-tert-butylphenyl)-4-fluoropyrazole.
What is the SMILES notation for 1-(3-tert-butylphenyl)-4-fluoropyrazole?
The canonical SMILES for 1-(3-tert-butylphenyl)-4-fluoropyrazole is CC(C)(C)c1cccc(-n2cc(F)cn2)c1.
What is the InChIKey of 1-(3-tert-butylphenyl)-4-fluoropyrazole?
The InChIKey is VQPWKNOEKLCLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-13(2,3)10-5-4-6-12(7-10)16-9-11(14)8-15-16/h4-9H,1-3H3.
What are the key properties of 1-(3-tert-butylphenyl)-4-fluoropyrazole?
1-(3-tert-butylphenyl)-4-fluoropyrazole has a molecular weight of 218.28 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-4-fluoropyrazole is sourced from PubChem (CID 146480289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).