4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole

C9H11F3N2O — CID 162599457

IUPAC4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)C1OC1c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-4(2)6-7(15-6)5-3-13-14-8(5)9(10,11)12/h3-4,6-7H,1-2H3,(H,13,14)
InChIKeySCPYQMNZCHLADX-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.52
Rot. Bonds2

About 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole

4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 162599457) has the molecular formula C9H11F3N2O and a molecular weight of 220.19 g/mol. Its IUPAC name is 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID162599457
Molecular FormulaC9H11F3N2O
Molecular Weight220.19 g/mol
Exact Mass220.08
IUPAC Name4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCC(C)C1OC1c1cn[nH]c1C(F)(F)F
InChIInChI=1S/C9H11F3N2O/c1-4(2)6-7(15-6)5-3-13-14-8(5)9(10,11)12/h3-4,6-7H,1-2H3,(H,13,14)
InChIKeySCPYQMNZCHLADX-UHFFFAOYSA-N
XLogP2.52
TPSA41.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 141194095
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4-(2-methylpropylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
CID 67797012
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propanoic acid
CID 131601570
1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
CID 174537215
3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]propan-1-ol
CID 2763521
4-(2-methylprop-2-enylsulfanyl)-5-(trifluoromethyl)-1H-pyrazole
CID 54036224
butyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 141301125
5-tert-butyl-4-cyclopropyl-1H-pyrazole
CID 137491744
4-cyclopropyl-5-propan-2-yl-1H-pyrazole
CID 130325431
4-(2-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole
CID 135084268
4-benzyl-5-(trifluoromethyl)-1H-pyrazole
CID 121219370

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole (CID 162599457) is 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole is CC(C)C1OC1c1cn[nH]c1C(F)(F)F.
What is the InChIKey of 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is SCPYQMNZCHLADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O/c1-4(2)6-7(15-6)5-3-13-14-8(5)9(10,11)12/h3-4,6-7H,1-2H3,(H,13,14).
What are the key properties of 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole?
4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 220.19 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-yloxiran-2-yl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 162599457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).