4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole

C9H13F3N2O — CID 163583540

IUPAC4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
SMILESCc1cn[nH]c1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-6-4-13-14-7(6)15-5-8(2,3)9(10,11)12/h4H,5H2,1-3H3,(H,13,14)
InChIKeyGJOWIOOGUMAEGO-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.69
Rot. Bonds3

About 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole

4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole (PubChem CID 163583540) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole.

Molecular Properties

Compound Name4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
PubChem CID163583540
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
SMILESCc1cn[nH]c1OCC(C)(C)C(F)(F)F
InChIInChI=1S/C9H13F3N2O/c1-6-4-13-14-7(6)15-5-8(2,3)9(10,11)12/h4H,5H2,1-3H3,(H,13,14)
InChIKeyGJOWIOOGUMAEGO-UHFFFAOYSA-N
XLogP2.69
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methoxy-4-methyl-1H-pyrazole
CID 17852315
3-(3,3,3-Trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
CID 134587385
5-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-1H-pyrazole-4-carbonitrile
CID 176438221
3-Ethoxy-4-iodo-1h-pyrazole
CID 44629030
5-(difluoromethoxy)-1H-pyrazole-4-carbothialdehyde
CID 87821878
[5-(difluoromethoxy)-1H-pyrazol-4-yl]methanethiol
CID 87821879
5-methoxy-4-(trifluoromethyl)-1H-pyrazole
CID 90713520
4-(chloromethyl)-5-(difluoromethoxy)-1H-pyrazole
CID 90720157
5-ethoxy-4-fluoro-1H-pyrazole
CID 91604421
4-ethyl-5-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]-1H-pyrazole
CID 134393470
5-[[1-(trifluoromethyl)cyclopropyl]methoxy]-1H-pyrazole
CID 134393500
5-[[1-(difluoromethyl)cyclopropyl]methoxy]-1H-pyrazole
CID 134393651

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
The IUPAC name of 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole (CID 163583540) is 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole.
What is the SMILES notation for 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
The canonical SMILES for 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole is Cc1cn[nH]c1OCC(C)(C)C(F)(F)F.
What is the InChIKey of 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
The InChIKey is GJOWIOOGUMAEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-6-4-13-14-7(6)15-5-8(2,3)9(10,11)12/h4H,5H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole?
4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole is sourced from PubChem (CID 163583540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).