ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C10H11F3N2O2 — CID 135303993

IUPACethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C1CC1
InChIInChI=1S/C10H11F3N2O2/c1-2-17-9(16)6-7(5-3-4-5)14-15-8(6)10(11,12)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyNHPQFPJBSQYSNZ-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.48
Rot. Bonds3

About ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 135303993) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID135303993
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Nameethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C1CC1
InChIInChI=1S/C10H11F3N2O2/c1-2-17-9(16)6-7(5-3-4-5)14-15-8(6)10(11,12)13/h5H,2-4H2,1H3,(H,14,15)
InChIKeyNHPQFPJBSQYSNZ-UHFFFAOYSA-N
XLogP2.48
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 135303993) is ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)n[nH]c1C1CC1.
What is the InChIKey of ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is NHPQFPJBSQYSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c1-2-17-9(16)6-7(5-3-4-5)14-15-8(6)10(11,12)13/h5H,2-4H2,1H3,(H,14,15).
What are the key properties of ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 248.20 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 135303993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).