ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C12H15F3N2O4 — CID 169239044

IUPACethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2(O)CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-3-21-9(18)7-4-16-17(8(7)12(13,14)15)11(20)5-10(2,19)6-11/h4,19-20H,3,5-6H2,1-2H3
InChIKeyTUZYBKNZDAPZRF-UHFFFAOYSA-N
MW308.26 g/mol
LogP1.27
Rot. Bonds3

About ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 169239044) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID169239044
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Nameethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C2(O)CC(C)(O)C2)c1C(F)(F)F
InChIInChI=1S/C12H15F3N2O4/c1-3-21-9(18)7-4-16-17(8(7)12(13,14)15)11(20)5-10(2,19)6-11/h4,19-20H,3,5-6H2,1-2H3
InChIKeyTUZYBKNZDAPZRF-UHFFFAOYSA-N
XLogP1.27
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-ethoxy-2-oxoethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 165139780
ethyl 1-pentan-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63235497
ethyl 5-(trifluoromethyl)-1-(1,1,3-trihydroxy-3-methylbutyl)pyrazole-4-carboxylate
CID 169239059
ethyl 1-(2-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 63234906
[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl] piperidine-1-carboxylate
CID 174190430
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-(4-nitrophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 2737215
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430
(E)-4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-2,2-dimethylbut-3-enoic acid
CID 59495845
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 169239044) is ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C2(O)CC(C)(O)C2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is TUZYBKNZDAPZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c1-3-21-9(18)7-4-16-17(8(7)12(13,14)15)11(20)5-10(2,19)6-11/h4,19-20H,3,5-6H2,1-2H3.
What are the key properties of ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 308.26 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-dihydroxy-3-methylcyclobutyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 169239044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).