1-tert-butyl-4-fluoro-5-methoxypyrazole

C8H13FN2O — CID 146376902

IUPAC1-tert-butyl-4-fluoro-5-methoxypyrazole
SMILESCOc1c(F)cnn1C(C)(C)C
InChIInChI=1S/C8H13FN2O/c1-8(2,3)11-7(12-4)6(9)5-10-11/h5H,1-4H3
InChIKeyAULMZEIJWPXFIB-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.79
Rot. Bonds1

About 1-tert-butyl-4-fluoro-5-methoxypyrazole

1-tert-butyl-4-fluoro-5-methoxypyrazole (PubChem CID 146376902) has the molecular formula C8H13FN2O and a molecular weight of 172.20 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-5-methoxypyrazole.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-5-methoxypyrazole
PubChem CID146376902
Molecular FormulaC8H13FN2O
Molecular Weight172.20 g/mol
Exact Mass172.10
IUPAC Name1-tert-butyl-4-fluoro-5-methoxypyrazole
SMILESCOc1c(F)cnn1C(C)(C)C
InChIInChI=1S/C8H13FN2O/c1-8(2,3)11-7(12-4)6(9)5-10-11/h5H,1-4H3
InChIKeyAULMZEIJWPXFIB-UHFFFAOYSA-N
XLogP1.79
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-tert-butyl-5-methoxypyrazol-4-yl)methanamine
CID 115069152
1-tert-butyl-4-fluoro-5-methoxytriazole
CID 146378180
1-tert-butyl-3-fluoro-4,5-dimethoxypyrazole
CID 146377153
1-tert-butyl-5-chloropyrazol-4-amine
CID 115014238
N-(1-tert-butyl-3-fluoro-5-methoxypyrazol-4-yl)acetamide
CID 146379239
1-tert-butyl-3,5-dimethoxy-4-(trifluoromethyl)pyrazole
CID 146379044
1-tert-butyl-5-methoxy-3-methyl-4-(trifluoromethyl)pyrazole
CID 146379055
1-(1-tert-butylpiperidin-4-yl)-5-methoxypyrazol-4-amine
CID 90104387
1-tert-butyl-5-methyl-4-(trifluoromethyl)pyrazole
CID 146377403
1-tert-butyl-4,5-difluoro-3-methoxypyrazole
CID 146378578
1-(1,1-difluoroethyl)-4-fluoropyrazole-5-carboxylic acid
CID 150168793
1-tert-butyl-3-iodo-5-methoxy-4-(trifluoromethyl)pyrazole
CID 146379047

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-5-methoxypyrazole?
The IUPAC name of 1-tert-butyl-4-fluoro-5-methoxypyrazole (CID 146376902) is 1-tert-butyl-4-fluoro-5-methoxypyrazole.
What is the SMILES notation for 1-tert-butyl-4-fluoro-5-methoxypyrazole?
The canonical SMILES for 1-tert-butyl-4-fluoro-5-methoxypyrazole is COc1c(F)cnn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-fluoro-5-methoxypyrazole?
The InChIKey is AULMZEIJWPXFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FN2O/c1-8(2,3)11-7(12-4)6(9)5-10-11/h5H,1-4H3.
What are the key properties of 1-tert-butyl-4-fluoro-5-methoxypyrazole?
1-tert-butyl-4-fluoro-5-methoxypyrazole has a molecular weight of 172.20 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-5-methoxypyrazole is sourced from PubChem (CID 146376902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).