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

C15H15Cl2F2N3O3 — CID 151605840

IUPACethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C(Cl)=CC=CC1(Cl)NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C15H15Cl2F2N3O3/c1-3-25-14(24)10-9(16)5-4-6-15(10,17)20-13(23)8-7-22(2)21-11(8)12(18)19/h4-7,10,12H,3H2,1-2H3,(H,20,23)
InChIKeyQLLIYSSLZJZUCH-UHFFFAOYSA-N
MW394.21 g/mol
LogP2.89
Rot. Bonds5

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

ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate (PubChem CID 151605840) has the molecular formula C15H15Cl2F2N3O3 and a molecular weight of 394.21 g/mol. Its IUPAC name is ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate
PubChem CID151605840
Molecular FormulaC15H15Cl2F2N3O3
Molecular Weight394.21 g/mol
Exact Mass393.05
IUPAC Nameethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate
SMILESCCOC(=O)C1C(Cl)=CC=CC1(Cl)NC(=O)c1cn(C)nc1C(F)F
InChIInChI=1S/C15H15Cl2F2N3O3/c1-3-25-14(24)10-9(16)5-4-6-15(10,17)20-13(23)8-7-22(2)21-11(8)12(18)19/h4-7,10,12H,3H2,1-2H3,(H,20,23)
InChIKeyQLLIYSSLZJZUCH-UHFFFAOYSA-N
XLogP2.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate (CID 151605840) is ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate is CCOC(=O)C1C(Cl)=CC=CC1(Cl)NC(=O)c1cn(C)nc1C(F)F.
What is the InChIKey of ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QLLIYSSLZJZUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2F2N3O3/c1-3-25-14(24)10-9(16)5-4-6-15(10,17)20-13(23)8-7-22(2)21-11(8)12(18)19/h4-7,10,12H,3H2,1-2H3,(H,20,23).
What are the key properties of ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate?
ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate has a molecular weight of 394.21 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6-dichloro-6-[[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]amino]cyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 151605840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).