5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole

C20H35FN4 — CID 165024911

IUPAC5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(F)c1C(C)(C)C.CCn1nc(C)cc1C(C)(C)C
InChIInChI=1S/C10H17FN2.C10H18N2/c1-6-13-9(10(3,4)5)8(11)7(2)12-13;1-6-12-9(10(3,4)5)7-8(2)11-12/h6H2,1-5H3;7H,6H2,1-5H3
InChIKeyLSMYBXQXJJDOJA-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.16
Rot. Bonds2

About 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole

5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole (PubChem CID 165024911) has the molecular formula C20H35FN4 and a molecular weight of 350.53 g/mol. Its IUPAC name is 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole
PubChem CID165024911
Molecular FormulaC20H35FN4
Molecular Weight350.53 g/mol
Exact Mass350.28
IUPAC Name5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole
SMILESCCn1nc(C)c(F)c1C(C)(C)C.CCn1nc(C)cc1C(C)(C)C
InChIInChI=1S/C10H17FN2.C10H18N2/c1-6-13-9(10(3,4)5)8(11)7(2)12-13;1-6-12-9(10(3,4)5)7-8(2)11-12/h6H2,1-5H3;7H,6H2,1-5H3
InChIKeyLSMYBXQXJJDOJA-UHFFFAOYSA-N
XLogP5.16
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-5-fluoro-3-methylpyrazole
CID 119056206
5-tert-butyl-1,4-diethyl-3-methylpyrazole
CID 58720051
5-tert-butyl-3-(2,5-dimethylpyrrol-1-yl)-1-ethylpyrazole
CID 166833552
1-ethyl-3,5-dimethylpyrazole
CID 565993
(3E)-5-(5-tert-butyl-3-methylpyrazol-1-yl)penta-1,3-dien-2-ol
CID 161292295
1-(5-tert-butyl-1-ethylpyrazol-3-yl)cyclopropan-1-amine
CID 105461045
5-(chloromethyl)-1-ethyl-3-methylpyrazole
CID 50896690
2-ethyl-N-[(1-ethyl-5-fluoropyrazol-4-yl)methyl]-5-methylpyrazol-3-amine;hydrochloride
CID 126967956
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propan-2-ol
CID 70851786
5-tert-butyl-1-ethyl-4-methylpyrazole
CID 59146019
[1-(2-ethyl-5-methylpyrazol-3-yl)-3,3-dimethylbutan-2-yl]hydrazine
CID 105202931
4-(2-ethyl-5-methylpyrazol-3-yl)-3-fluoroaniline
CID 90393898

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole?
The IUPAC name of 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole (CID 165024911) is 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole.
What is the SMILES notation for 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole?
The canonical SMILES for 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole is CCn1nc(C)c(F)c1C(C)(C)C.CCn1nc(C)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole?
The InChIKey is LSMYBXQXJJDOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2.C10H18N2/c1-6-13-9(10(3,4)5)8(11)7(2)12-13;1-6-12-9(10(3,4)5)7-8(2)11-12/h6H2,1-5H3;7H,6H2,1-5H3.
What are the key properties of 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole?
5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole has a molecular weight of 350.53 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-ethyl-4-fluoro-3-methylpyrazole;5-tert-butyl-1-ethyl-3-methylpyrazole is sourced from PubChem (CID 165024911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).