4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

C7H9F3N2O — CID 142823030

IUPAC4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C7H9F3N2O/c1-2-3-4-5(7(8,9)10)11-12-6(4)13/h2-3H2,1H3,(H2,11,12,13)
InChIKeyMRBSMISTVJZLOA-UHFFFAOYSA-N
MW194.16 g/mol
LogP1.67
Rot. Bonds2

About 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one

4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (PubChem CID 142823030) has the molecular formula C7H9F3N2O and a molecular weight of 194.16 g/mol. Its IUPAC name is 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
PubChem CID142823030
Molecular FormulaC7H9F3N2O
Molecular Weight194.16 g/mol
Exact Mass194.07
IUPAC Name4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one
SMILESCCCc1c(C(F)(F)F)[nH][nH]c1=O
InChIInChI=1S/C7H9F3N2O/c1-2-3-4-5(7(8,9)10)11-12-6(4)13/h2-3H2,1H3,(H2,11,12,13)
InChIKeyMRBSMISTVJZLOA-UHFFFAOYSA-N
XLogP1.67
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.16
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one (CID 142823030) is 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is CCCc1c(C(F)(F)F)[nH][nH]c1=O.
What is the InChIKey of 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
The InChIKey is MRBSMISTVJZLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O/c1-2-3-4-5(7(8,9)10)11-12-6(4)13/h2-3H2,1H3,(H2,11,12,13).
What are the key properties of 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one?
4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one has a molecular weight of 194.16 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-5-(trifluoromethyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 142823030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).