[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

C17H18F3N3O4 — CID 4828978

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O
InChIInChI=1S/C17H18F3N3O4/c1-10(2)7-21-14(25)9-27-16(26)15-13(24)8-23(22-15)12-6-4-3-5-11(12)17(18,19)20/h3-6,8,10,24H,7,9H2,1-2H3,(H,21,25)
InChIKeyHMSBHMCTBLWDOT-UHFFFAOYSA-N
MW385.34 g/mol
LogP2.53
Rot. Bonds6

About [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate

[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (PubChem CID 4828978) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
PubChem CID4828978
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
SMILESCC(C)CNC(=O)COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O
InChIInChI=1S/C17H18F3N3O4/c1-10(2)7-21-14(25)9-27-16(26)15-13(24)8-23(22-15)12-6-4-3-5-11(12)17(18,19)20/h3-6,8,10,24H,7,9H2,1-2H3,(H,21,25)
InChIKeyHMSBHMCTBLWDOT-UHFFFAOYSA-N
XLogP2.53
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate (CID 4828978) is [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is CC(C)CNC(=O)COC(=O)c1nn(-c2ccccc2C(F)(F)F)cc1O.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
The InChIKey is HMSBHMCTBLWDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-10(2)7-21-14(25)9-27-16(26)15-13(24)8-23(22-15)12-6-4-3-5-11(12)17(18,19)20/h3-6,8,10,24H,7,9H2,1-2H3,(H,21,25).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 4828978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).