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

C9H11F3N2O2 — CID 174421654

IUPAC1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
SMILESCc1[nH]nc(C(F)(F)F)c1CC(C)OC=O
InChIInChI=1S/C9H11F3N2O2/c1-5(16-4-15)3-7-6(2)13-14-8(7)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyYWIFHZYFXOFACK-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.84
Rot. Bonds4

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

1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate (PubChem CID 174421654) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate.

Molecular Properties

Compound Name1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
PubChem CID174421654
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate
SMILESCc1[nH]nc(C(F)(F)F)c1CC(C)OC=O
InChIInChI=1S/C9H11F3N2O2/c1-5(16-4-15)3-7-6(2)13-14-8(7)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyYWIFHZYFXOFACK-UHFFFAOYSA-N
XLogP1.84
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.84
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 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
The IUPAC name of 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate (CID 174421654) is 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate.
What is the SMILES notation for 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
The canonical SMILES for 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate is Cc1[nH]nc(C(F)(F)F)c1CC(C)OC=O.
What is the InChIKey of 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
The InChIKey is YWIFHZYFXOFACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5(16-4-15)3-7-6(2)13-14-8(7)9(10,11)12/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate?
1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate has a molecular weight of 236.19 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propan-2-yl formate is sourced from PubChem (CID 174421654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).