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

C10H13F3N2O2 — CID 172593047

IUPACethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nn(C)c1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-4-6-7(9(16)17-5-2)8(10(11,12)13)15(3)14-6/h4-5H2,1-3H3
InChIKeyNZEZRSVGJQJMQF-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.18
Rot. Bonds3

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

ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 172593047) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID172593047
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Nameethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CC)nn(C)c1C(F)(F)F
InChIInChI=1S/C10H13F3N2O2/c1-4-6-7(9(16)17-5-2)8(10(11,12)13)15(3)14-6/h4-5H2,1-3H3
InChIKeyNZEZRSVGJQJMQF-UHFFFAOYSA-N
XLogP2.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-ethyl-1-methyl-1H-pyrazole-4-carboxylate
CID 14003890
N-tert-Butyl-3-difluoromethyl-5-trifluoromethyl-4-pyrazolecarboxylic acid ethyl ester
CID 71770120
Ethyl 3,5-bis(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 71770121
1-Methyl-3-(difluoromethyl)-5-(pentafluoroethyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 71770125
Ethyl 5-[chloro(difluoro)methyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxylate
CID 71770249
1-Methyl-3-(difluoromethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid ethyl ester
CID 89733690
ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate
CID 4421459
ethyl 5-(bromomethyl)-1,3-dimethyl-1H-pyrazole-4-carboxylate
CID 13285467
3,5-diethyl-1-methyl-1H-pyrazole-4-carboxylic acid
CID 42669878
Ethyl 3-ethyl-1-methylpyrazole-4-carboxylate
CID 14003894
Ethyl 1-methyl-3-propyl-1H-pyrazole-4-carboxylate
CID 14003895
Ethyl 1,5-dimethyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 19754722

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 172593047) is ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(CC)nn(C)c1C(F)(F)F.
What is the InChIKey of ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is NZEZRSVGJQJMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-4-6-7(9(16)17-5-2)8(10(11,12)13)15(3)14-6/h4-5H2,1-3H3.
What are the key properties of ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 250.22 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-1-methyl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 172593047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).