ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

C16H16F5N3O3 — CID 151915083

IUPACethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(NC(=O)c1cn(C)nc1C(F)F)C(F)(F)F
InChIInChI=1S/C16H16F5N3O3/c1-3-27-14(26)10-6-4-5-7-15(10,16(19,20)21)22-13(25)9-8-24(2)23-11(9)12(17)18/h4-8,10,12H,3H2,1-2H3,(H,22,25)
InChIKeySVPCFSOWHBNJJI-UHFFFAOYSA-N
MW393.31 g/mol
LogP2.69
Rot. Bonds5

About ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate

ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (PubChem CID 151915083) has the molecular formula C16H16F5N3O3 and a molecular weight of 393.31 g/mol. Its IUPAC name is ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
PubChem CID151915083
Molecular FormulaC16H16F5N3O3
Molecular Weight393.31 g/mol
Exact Mass393.11
IUPAC Nameethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C=CC=CC1(NC(=O)c1cn(C)nc1C(F)F)C(F)(F)F
InChIInChI=1S/C16H16F5N3O3/c1-3-27-14(26)10-6-4-5-7-15(10,16(19,20)21)22-13(25)9-8-24(2)23-11(9)12(17)18/h4-8,10,12H,3H2,1-2H3,(H,22,25)
InChIKeySVPCFSOWHBNJJI-UHFFFAOYSA-N
XLogP2.69
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate (CID 151915083) is ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C=CC=CC1(NC(=O)c1cn(C)nc1C(F)F)C(F)(F)F.
What is the InChIKey of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is SVPCFSOWHBNJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N3O3/c1-3-27-14(26)10-6-4-5-7-15(10,16(19,20)21)22-13(25)9-8-24(2)23-11(9)12(17)18/h4-8,10,12H,3H2,1-2H3,(H,22,25).
What are the key properties of ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate?
ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 393.31 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 151915083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).