ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

C9H11F3N2O3 — CID 58542528

IUPACethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(CO)nn1C
InChIInChI=1S/C9H11F3N2O3/c1-3-17-8(16)7-6(9(10,11)12)5(4-15)13-14(7)2/h15H,3-4H2,1-2H3
InChIKeyJVKKYIOGSHMJQT-UHFFFAOYSA-N
MW252.19 g/mol
LogP1.11
Rot. Bonds3

About ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate

ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 58542528) has the molecular formula C9H11F3N2O3 and a molecular weight of 252.19 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID58542528
Molecular FormulaC9H11F3N2O3
Molecular Weight252.19 g/mol
Exact Mass252.07
IUPAC Nameethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)c(CO)nn1C
InChIInChI=1S/C9H11F3N2O3/c1-3-17-8(16)7-6(9(10,11)12)5(4-15)13-14(7)2/h15H,3-4H2,1-2H3
InChIKeyJVKKYIOGSHMJQT-UHFFFAOYSA-N
XLogP1.11
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate (CID 58542528) is ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C(F)(F)F)c(CO)nn1C.
What is the InChIKey of ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is JVKKYIOGSHMJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3/c1-3-17-8(16)7-6(9(10,11)12)5(4-15)13-14(7)2/h15H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate?
ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 252.19 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-1-methyl-4-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 58542528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).