ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate

C19H18F9N3O3 — CID 162512062

IUPACethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(N[C@H](C)C(F)(F)F)cc2OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C19H18F9N3O3/c1-4-31-15(13(18(23,24)25)14(30-31)16(32)33-5-2)11-7-6-10(29-9(3)17(20,21)22)8-12(11)34-19(26,27)28/h6-9,29H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyWYZDPBKUJCTRJJ-SECBINFHSA-N
MW507.35 g/mol
LogP6.03
Rot. Bonds7

About ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate

ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate (PubChem CID 162512062) has the molecular formula C19H18F9N3O3 and a molecular weight of 507.35 g/mol. Its IUPAC name is ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate
PubChem CID162512062
Molecular FormulaC19H18F9N3O3
Molecular Weight507.35 g/mol
Exact Mass507.12
IUPAC Nameethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(N[C@H](C)C(F)(F)F)cc2OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C19H18F9N3O3/c1-4-31-15(13(18(23,24)25)14(30-31)16(32)33-5-2)11-7-6-10(29-9(3)17(20,21)22)8-12(11)34-19(26,27)28/h6-9,29H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyWYZDPBKUJCTRJJ-SECBINFHSA-N
XLogP6.03
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287622
4-chloro-1-ethyl-N-[(4-methylcyclohexyl)methyl]-5-[2-propan-2-yloxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
CID 153295893
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
ethyl 5-hydrazinyl-2-(trifluoromethoxy)benzoate
CID 134640978
4-chloro-N-[(1-hydroxy-4-methylcyclohexyl)methyl]-5-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1-propylpyrazole-3-carboxamide
CID 153296030
ethyl 1-(difluoromethyl)-5-phenyl-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 171093944
3-[2-methoxy-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-1H-pyrazole-5-carboxamide
CID 162512084
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287565
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900
ethyl 5-(4-bromo-2-propan-2-yloxyphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287541
4-chloro-1-ethyl-N-[(4-methylsulfonylcyclohexyl)methyl]-5-[2-propan-2-yl-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]pyrazole-3-carboxamide
CID 146287689
1-tert-butyl-4-chloro-5-[2-methoxy-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-N-[(4-methylsulfonylcyclohexyl)methyl]pyrazole-3-carboxamide
CID 146287488

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate (CID 162512062) is ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2ccc(N[C@H](C)C(F)(F)F)cc2OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate?
The InChIKey is WYZDPBKUJCTRJJ-SECBINFHSA-N. The full InChI is InChI=1S/C19H18F9N3O3/c1-4-31-15(13(18(23,24)25)14(30-31)16(32)33-5-2)11-7-6-10(29-9(3)17(20,21)22)8-12(11)34-19(26,27)28/h6-9,29H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate?
ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate has a molecular weight of 507.35 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 162512062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).