ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C10H13F3N2O2 — CID 69129297

IUPACethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C(C)C
InChIInChI=1S/C10H13F3N2O2/c1-4-17-9(16)6-7(5(2)3)14-15-8(6)10(11,12)13/h5H,4H2,1-3H3,(H,14,15)
InChIKeyMZPNPLMBFBCAJG-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.73
Rot. Bonds3

About ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 69129297) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID69129297
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Nameethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C(C)C
InChIInChI=1S/C10H13F3N2O2/c1-4-17-9(16)6-7(5(2)3)14-15-8(6)10(11,12)13/h5H,4H2,1-3H3,(H,14,15)
InChIKeyMZPNPLMBFBCAJG-UHFFFAOYSA-N
XLogP2.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 215436
Ethyl 3-methyl-5-(nonafluorobutyl)-1H-pyrazole-4-carboxylate
CID 658697
Methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
ethyl 3-ethyl-1H-pyrazole-4-carboxylate
CID 22831675
3-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 43144165
ethyl 3-cyclopentyl-5-propyl-1H-pyrazole-4-carboxylate
CID 172435055
ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129338
Ethyl 3-acetyl-5-methyl-1H-pyrazole-4-carboxylate
CID 12333114
Ethyl 3-amino-5-(perfluoroethyl)-1h-pyrazole-4-carboxylate
CID 176453019
methyl 5-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 46835606
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 53430191
ethyl 3-(difluoromethyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 66583237

Frequently Asked Questions

What is the IUPAC name of ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 69129297) is ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)n[nH]c1C(C)C.
What is the InChIKey of ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is MZPNPLMBFBCAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-4-17-9(16)6-7(5(2)3)14-15-8(6)10(11,12)13/h5H,4H2,1-3H3,(H,14,15).
What are the key properties of ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 250.22 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 69129297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).