ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate

C20H22BrF3N4O5 — CID 87924732

IUPACethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)n1ccc(C(=O)N(Br)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H22BrF3N4O5/c1-2-32-17(29)6-4-3-5-12-25-19(31)27-13-11-16(26-27)18(30)28(21)14-7-9-15(10-8-14)33-20(22,23)24/h7-11,13H,2-6,12H2,1H3,(H,25,31)
InChIKeyQTHUBGASKBUYRS-UHFFFAOYSA-N
MW535.32 g/mol
LogP4.42
Rot. Bonds10

About ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate

ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate (PubChem CID 87924732) has the molecular formula C20H22BrF3N4O5 and a molecular weight of 535.32 g/mol. Its IUPAC name is ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
PubChem CID87924732
Molecular FormulaC20H22BrF3N4O5
Molecular Weight535.32 g/mol
Exact Mass534.07
IUPAC Nameethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
SMILESCCOC(=O)CCCCCNC(=O)n1ccc(C(=O)N(Br)c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H22BrF3N4O5/c1-2-32-17(29)6-4-3-5-12-25-19(31)27-13-11-16(26-27)18(30)28(21)14-7-9-15(10-8-14)33-20(22,23)24/h7-11,13H,2-6,12H2,1H3,(H,25,31)
InChIKeyQTHUBGASKBUYRS-UHFFFAOYSA-N
XLogP4.42
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.32
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[[3-[methoxy-(2-methylphenyl)carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
CID 87924730
ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate
CID 10094930
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
3-amino-N-hexylpyrazole-1-carboxamide
CID 134862016
ethyl 3-[(3-bromophenyl)-[4-(trifluoromethoxy)phenyl]sulfamoyl]propanoate
CID 171593415
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875
N-[7-[ethyl-[4-(trifluoromethoxy)benzoyl]amino]heptyl]-4-(trifluoromethoxy)benzamide
CID 21452931
ethyl 4-[[3,7-bis(dimethylamino)phenothiazine-10-carbonyl]amino]butanoate
CID 139461111
ethyl (Z)-2-fluoro-8-[[4-(trifluoromethoxy)phenyl]carbamoylamino]oct-2-enoate;molecular hydrogen
CID 143831258
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
The IUPAC name of ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate (CID 87924732) is ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate.
What is the SMILES notation for ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
The canonical SMILES for ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate is CCOC(=O)CCCCCNC(=O)n1ccc(C(=O)N(Br)c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
The InChIKey is QTHUBGASKBUYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N4O5/c1-2-32-17(29)6-4-3-5-12-25-19(31)27-13-11-16(26-27)18(30)28(21)14-7-9-15(10-8-14)33-20(22,23)24/h7-11,13H,2-6,12H2,1H3,(H,25,31).
What are the key properties of ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate?
ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate has a molecular weight of 535.32 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate is sourced from PubChem (CID 87924732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).