3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole

C9H13F3N2 — CID 160726622

IUPAC3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-5-6(9(10,11)12)7(14-13-5)8(2,3)4/h1-4H3,(H,13,14)
InChIKeyYQLPTWKLYZVRCN-UHFFFAOYSA-N
MW206.21 g/mol
LogP3.03
Rot. Bonds

About 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole

3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole (PubChem CID 160726622) has the molecular formula C9H13F3N2 and a molecular weight of 206.21 g/mol. Its IUPAC name is 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole
PubChem CID160726622
Molecular FormulaC9H13F3N2
Molecular Weight206.21 g/mol
Exact Mass206.10
IUPAC Name3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole
SMILESCc1[nH]nc(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C9H13F3N2/c1-5-6(9(10,11)12)7(14-13-5)8(2,3)4/h1-4H3,(H,13,14)
InChIKeyYQLPTWKLYZVRCN-UHFFFAOYSA-N
XLogP3.03
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-amine;hydrochloride
CID 165431141
(3-tert-butyl-5-methyl-1H-pyrazol-4-yl)methanol
CID 54850651
4-ethyl-5-methyl-3-(trifluoromethyl)-1H-pyrazole;propane
CID 163231919
3-(4-bromophenyl)-5-methyl-4-(trifluoromethyl)-1H-pyrazole
CID 125455921
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethanamine
CID 55282490
5-methyl-3-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrazole
CID 125457809
trimethyl-[2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]ethynyl]silane
CID 147192485
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-sulfinate
CID 20675413
2-tert-butyl-6-ethyl-4-methyl-3-(trifluoromethyl)pyridine
CID 158200030
4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyridine
CID 131900570
3-tert-butyl-4-methyl-5-propan-2-yl-1H-pyrazole
CID 162784355
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]borinic acid
CID 66730266

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole (CID 160726622) is 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole is Cc1[nH]nc(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
The InChIKey is YQLPTWKLYZVRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2/c1-5-6(9(10,11)12)7(14-13-5)8(2,3)4/h1-4H3,(H,13,14).
What are the key properties of 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole?
3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole has a molecular weight of 206.21 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-methyl-4-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 160726622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).