Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate

C13H19F3N2O2 — CID 168907715

IUPACethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
SMILESCCOC(=O)C(C)CC1=CC(=NN1C(C)C)C(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c1-5-20-12(19)9(4)6-10-7-11(13(14,15)16)17-18(10)8(2)3/h7-9H,5-6H2,1-4H3
InChIKeyXOQCCROHTBYKRZ-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.90
Rot. Bonds6

About Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate

Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate (PubChem CID 168907715) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate.

Molecular Properties

Compound NameEthyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
PubChem CID168907715
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Nameethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate
SMILESCCOC(=O)C(C)CC1=CC(=NN1C(C)C)C(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c1-5-20-12(19)9(4)6-10-7-11(13(14,15)16)17-18(10)8(2)3/h7-9H,5-6H2,1-4H3
InChIKeyXOQCCROHTBYKRZ-UHFFFAOYSA-N
XLogP2.90
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity334

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 71186884
Methyl 4-[5-propan-2-yl-3-(trifluoromethyl)pyrazol-1-yl]piperidine-2-carboxylate
CID 134331585
diethyl 2-[(1S)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617837
ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154617854
diethyl 2-[(1R)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154617983
diethyl 2-[(1R)-2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 154618001
ethyl (3R)-2-ethyl-3-(5-fluoro-1-methylpyrazol-3-yl)-4-nitrobutanoate
CID 154618004
ethyl (3R)-2-ethyl-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-4-nitrobutanoate
CID 154618033
Diethyl 2-[1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-nitroethyl]propanedioate
CID 154673431
ethyl (4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154673845
Methyl 5-[5-(1-fluorocyclopropyl)-1-methylpyrazol-3-yl]pentanoate
CID 154683362
Diethyl 2-[2-(dihydroxyamino)-1-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethyl]propanedioate
CID 155024464

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
The IUPAC name of Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate (CID 168907715) is ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate.
What is the SMILES notation for Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
The canonical SMILES for Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate is CCOC(=O)C(C)CC1=CC(=NN1C(C)C)C(F)(F)F.
What is the InChIKey of Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
The InChIKey is XOQCCROHTBYKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-5-20-12(19)9(4)6-10-7-11(13(14,15)16)17-18(10)8(2)3/h7-9H,5-6H2,1-4H3.
What are the key properties of Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate?
Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate has a molecular weight of 292.30 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-methyl-3-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]propanoate is sourced from PubChem (CID 168907715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).