ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate

C15H18BrF2N3O3 — CID 19524102

IUPACethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C15H18BrF2N3O3/c1-3-24-11(23)6-8(2)19-10(22)7-21-14(9-4-5-9)12(16)13(20-21)15(17)18/h6,9,15H,3-5,7H2,1-2H3,(H,19,22)/b8-6+
InChIKeyYAWIPVNMIKNAIG-SOFGYWHQSA-N
MW406.23 g/mol
LogP3.04
Rot. Bonds7

About ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate

ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate (PubChem CID 19524102) has the molecular formula C15H18BrF2N3O3 and a molecular weight of 406.23 g/mol. Its IUPAC name is ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
PubChem CID19524102
Molecular FormulaC15H18BrF2N3O3
Molecular Weight406.23 g/mol
Exact Mass405.05
IUPAC Nameethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C15H18BrF2N3O3/c1-3-24-11(23)6-8(2)19-10(22)7-21-14(9-4-5-9)12(16)13(20-21)15(17)18/h6,9,15H,3-5,7H2,1-2H3,(H,19,22)/b8-6+
InChIKeyYAWIPVNMIKNAIG-SOFGYWHQSA-N
XLogP3.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate (CID 19524102) is ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)Cn1nc(C(F)F)c(Br)c1C1CC1.
What is the InChIKey of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
The InChIKey is YAWIPVNMIKNAIG-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H18BrF2N3O3/c1-3-24-11(23)6-8(2)19-10(22)7-21-14(9-4-5-9)12(16)13(20-21)15(17)18/h6,9,15H,3-5,7H2,1-2H3,(H,19,22)/b8-6+.
What are the key properties of ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate?
ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate has a molecular weight of 406.23 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[[2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetyl]amino]but-2-enoate is sourced from PubChem (CID 19524102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).