[3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate

C10H13F3N2O2 — CID 174614639

IUPAC[3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate
SMILESCC(C)C(Cc1cn[nH]c1C(F)(F)F)OC=O
InChIInChI=1S/C10H13F3N2O2/c1-6(2)8(17-5-16)3-7-4-14-15-9(7)10(11,12)13/h4-6,8H,3H2,1-2H3,(H,14,15)
InChIKeyQIYWSABFCZYAQU-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.17
Rot. Bonds5

About [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate

[3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate (PubChem CID 174614639) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate.

Molecular Properties

Compound Name[3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate
PubChem CID174614639
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name[3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate
SMILESCC(C)C(Cc1cn[nH]c1C(F)(F)F)OC=O
InChIInChI=1S/C10H13F3N2O2/c1-6(2)8(17-5-16)3-7-4-14-15-9(7)10(11,12)13/h4-6,8H,3H2,1-2H3,(H,14,15)
InChIKeyQIYWSABFCZYAQU-UHFFFAOYSA-N
XLogP2.17
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate?
The IUPAC name of [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate (CID 174614639) is [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate.
What is the SMILES notation for [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate?
The canonical SMILES for [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate is CC(C)C(Cc1cn[nH]c1C(F)(F)F)OC=O.
What is the InChIKey of [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate?
The InChIKey is QIYWSABFCZYAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-6(2)8(17-5-16)3-7-4-14-15-9(7)10(11,12)13/h4-6,8H,3H2,1-2H3,(H,14,15).
What are the key properties of [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate?
[3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate has a molecular weight of 250.22 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[5-(trifluoromethyl)-1H-pyrazol-4-yl]butan-2-yl] formate is sourced from PubChem (CID 174614639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).