1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole

C8H12ClFN2 — CID 146379013

IUPAC1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
SMILESCc1c(F)c(Cl)nn1C(C)(C)C
InChIInChI=1S/C8H12ClFN2/c1-5-6(10)7(9)11-12(5)8(2,3)4/h1-4H3
InChIKeyXYVSKOOLEWWPFW-UHFFFAOYSA-N
MW190.65 g/mol
LogP2.74
Rot. Bonds

About 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole

1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole (PubChem CID 146379013) has the molecular formula C8H12ClFN2 and a molecular weight of 190.65 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
PubChem CID146379013
Molecular FormulaC8H12ClFN2
Molecular Weight190.65 g/mol
Exact Mass190.07
IUPAC Name1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
SMILESCc1c(F)c(Cl)nn1C(C)(C)C
InChIInChI=1S/C8H12ClFN2/c1-5-6(10)7(9)11-12(5)8(2,3)4/h1-4H3
InChIKeyXYVSKOOLEWWPFW-UHFFFAOYSA-N
XLogP2.74
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212
1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole
CID 153449623
1-tert-butyl-3,5-dimethyl-4-(trifluoromethyl)pyrazole
CID 146379292
5-bromo-1-tert-butyl-4-chloro-3-fluoropyrazole
CID 147365777
2-tert-butyl-6-chloro-1,2,4-triazine-3,5-dione
CID 58226892
1-tert-butyl-4,5-dichloro-2-fluoroimidazole
CID 146377803
1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole
CID 118967313
1-tert-butyl-5-chloro-4-(difluoromethyl)-3-methylpyrazole
CID 153449685
3-bromo-1-tert-butyl-5-fluoro-4-methylpyrazole
CID 153449713
1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole
CID 126752699
2-tert-butyl-8-chloro-5,6-dimethyl-[1,2,4]triazolo[4,3-a]pyrazin-3-one
CID 69483857
1-tert-butyl-3,4-dimethoxy-5-methylpyrazole
CID 146378620

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole?
The IUPAC name of 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole (CID 146379013) is 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole.
What is the SMILES notation for 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole?
The canonical SMILES for 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole is Cc1c(F)c(Cl)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole?
The InChIKey is XYVSKOOLEWWPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2/c1-5-6(10)7(9)11-12(5)8(2,3)4/h1-4H3.
What are the key properties of 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole?
1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole has a molecular weight of 190.65 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole is sourced from PubChem (CID 146379013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).