2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate

C17H25F3N2O3 — CID 134398718

IUPAC2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)CCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C17H25F3N2O3/c1-12(2)5-7-15(3,4)25-14(23)22-10-6-13(21-22)24-11-16(8-9-16)17(18,19)20/h6,10,12H,5,7-9,11H2,1-4H3
InChIKeyPLIFTNGXBMVVFI-UHFFFAOYSA-N
MW362.39 g/mol
LogP4.80
Rot. Bonds7

About 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate

2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (PubChem CID 134398718) has the molecular formula C17H25F3N2O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.

Molecular Properties

Compound Name2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
PubChem CID134398718
Molecular FormulaC17H25F3N2O3
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC Name2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate
SMILESCC(C)CCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1
InChIInChI=1S/C17H25F3N2O3/c1-12(2)5-7-15(3,4)25-14(23)22-10-6-13(21-22)24-11-16(8-9-16)17(18,19)20/h6,10,12H,5,7-9,11H2,1-4H3
InChIKeyPLIFTNGXBMVVFI-UHFFFAOYSA-N
XLogP4.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The IUPAC name of 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate (CID 134398718) is 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate.
What is the SMILES notation for 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The canonical SMILES for 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is CC(C)CCC(C)(C)OC(=O)n1ccc(OCC2(C(F)(F)F)CC2)n1.
What is the InChIKey of 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
The InChIKey is PLIFTNGXBMVVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O3/c1-12(2)5-7-15(3,4)25-14(23)22-10-6-13(21-22)24-11-16(8-9-16)17(18,19)20/h6,10,12H,5,7-9,11H2,1-4H3.
What are the key properties of 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate?
2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhexan-2-yl 3-[[1-(trifluoromethyl)cyclopropyl]methoxy]pyrazole-1-carboxylate is sourced from PubChem (CID 134398718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).