ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate

C17H18Cl2F3N3O2 — CID 146287622

IUPACethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(NC(C)C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C17H18Cl2F3N3O2/c1-4-25-15(13(19)14(24-25)16(26)27-5-2)11-7-6-10(8-12(11)18)23-9(3)17(20,21)22/h6-9,23H,4-5H2,1-3H3
InChIKeyBYAIWFPRBVAOMO-UHFFFAOYSA-N
MW424.25 g/mol
LogP5.42
Rot. Bonds6

About ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate

ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate (PubChem CID 146287622) has the molecular formula C17H18Cl2F3N3O2 and a molecular weight of 424.25 g/mol. Its IUPAC name is ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
PubChem CID146287622
Molecular FormulaC17H18Cl2F3N3O2
Molecular Weight424.25 g/mol
Exact Mass423.07
IUPAC Nameethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC)c(-c2ccc(NC(C)C(F)(F)F)cc2Cl)c1Cl
InChIInChI=1S/C17H18Cl2F3N3O2/c1-4-25-15(13(19)14(24-25)16(26)27-5-2)11-7-6-10(8-12(11)18)23-9(3)17(20,21)22/h6-9,23H,4-5H2,1-3H3
InChIKeyBYAIWFPRBVAOMO-UHFFFAOYSA-N
XLogP5.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 1-ethyl-5-[2-(trifluoromethoxy)-4-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]phenyl]-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 162512062
ethyl 4-chloro-5-[2-(difluoromethoxy)-4-[(2R)-3,3,3-trifluoro-2-methylpropyl]phenyl]-1-ethylpyrazole-3-carboxylate
CID 146287706
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
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 5-(4-bromo-2-propan-2-yloxyphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287541
ethyl 5-(4-bromo-2-ethylphenyl)-4-chloro-1-ethylpyrazole-3-carboxylate
CID 146287542
ethyl 4-chloro-1-ethyl-5-[4-methoxy-6-(3,3,3-trifluoro-2-methylpropyl)-3-pyridinyl]pyrazole-3-carboxylate
CID 146285900
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-propan-2-yl-3-pyridinyl)pyrazole-3-carboxylate
CID 146285786
ethyl 4-chloro-1-ethyl-5-(1-oxido-4-propan-2-ylpyridin-1-ium-3-yl)pyrazole-3-carboxylate
CID 146279751
ethyl 4-chloro-5-[4-(difluoromethoxy)-6-(propylamino)-3-pyridinyl]-1-ethylpyrazole-3-carboxylate
CID 146286385
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate (CID 146287622) is ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate is CCOC(=O)c1nn(CC)c(-c2ccc(NC(C)C(F)(F)F)cc2Cl)c1Cl.
What is the InChIKey of ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate?
The InChIKey is BYAIWFPRBVAOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2F3N3O2/c1-4-25-15(13(19)14(24-25)16(26)27-5-2)11-7-6-10(8-12(11)18)23-9(3)17(20,21)22/h6-9,23H,4-5H2,1-3H3.
What are the key properties of ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate?
ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate has a molecular weight of 424.25 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-[2-chloro-4-(1,1,1-trifluoropropan-2-ylamino)phenyl]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 146287622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).