ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate

C12H17F3N2O2 — CID 63235497

IUPACethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CC)CC)c1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-4-8(5-2)17-10(12(13,14)15)9(7-16-17)11(18)19-6-3/h7-8H,4-6H2,1-3H3
InChIKeyAMMHVAZHAJGFLK-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.44
Rot. Bonds5

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

ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 63235497) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID63235497
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Nameethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(CC)CC)c1C(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c1-4-8(5-2)17-10(12(13,14)15)9(7-16-17)11(18)19-6-3/h7-8H,4-6H2,1-3H3
InChIKeyAMMHVAZHAJGFLK-UHFFFAOYSA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 61270535
ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 169239044
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
CID 174190430
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
CID 59495845
ethyl 1-butan-2-yl-5-chloropyrazole-4-carboxylate
CID 172748039
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378

Frequently Asked Questions

What is the IUPAC name of ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 63235497) is ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(CC)CC)c1C(F)(F)F.
What is the InChIKey of ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is AMMHVAZHAJGFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c1-4-8(5-2)17-10(12(13,14)15)9(7-16-17)11(18)19-6-3/h7-8H,4-6H2,1-3H3.
What are the key properties of ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 278.27 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 63235497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).