ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate

C20H17BrCl2N2O2 — CID 87607226

IUPACethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
SMILES[2H]C([2H])([2H])Cc1c(C(=O)OCC)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrCl2N2O2/c1-3-15-18(20(26)27-4-2)24-25(17-10-9-14(22)11-16(17)23)19(15)12-5-7-13(21)8-6-12/h5-11H,3-4H2,1-2H3/i1D3
InChIKeyPOSRVYDHDWFTRL-FIBGUPNXSA-N
MW471.20 g/mol
LogP6.35
Rot. Bonds6

About ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate

ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate (PubChem CID 87607226) has the molecular formula C20H17BrCl2N2O2 and a molecular weight of 471.20 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
PubChem CID87607226
Molecular FormulaC20H17BrCl2N2O2
Molecular Weight471.20 g/mol
Exact Mass469.00
IUPAC Nameethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
SMILES[2H]C([2H])([2H])Cc1c(C(=O)OCC)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H17BrCl2N2O2/c1-3-15-18(20(26)27-4-2)24-25(17-10-9-14(22)11-16(17)23)19(15)12-5-7-13(21)8-6-12/h5-11H,3-4H2,1-2H3/i1D3
InChIKeyPOSRVYDHDWFTRL-FIBGUPNXSA-N
XLogP6.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.20
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)pyrazole-3-carboxylate
CID 59781609
ethyl 4-[bis(methylsulfonyl)amino]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylate
CID 118436846
methyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(fluoromethyl)pyrazole-3-carboxylate
CID 19356254
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
ethyl 1-(2,4-dichlorophenyl)-5-ethyl-4-methylpyrazole-3-carboxylate
CID 10568187
ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate
CID 162647607
ethyl 4-bromo-1-(2-chlorophenyl)-5-(4-chlorophenyl)pyrazole-3-carboxylate
CID 58763925
ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-[5-[(E)-pent-1-enyl]selenophen-2-yl]pyrazole-3-carboxylate
CID 140522685
ethyl 5-(5-chlorothiophen-2-yl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
CID 45380504
ethyl 4-bromo-1-(2,4-dichlorophenyl)-5-(3-pent-1-enylselenophen-2-yl)pyrazole-3-carboxylate
CID 173089123
ethyl 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-methylpyrazole-3-carboxylate
CID 58760952

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate (CID 87607226) is ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate is [2H]C([2H])([2H])Cc1c(C(=O)OCC)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate?
The InChIKey is POSRVYDHDWFTRL-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H17BrCl2N2O2/c1-3-15-18(20(26)27-4-2)24-25(17-10-9-14(22)11-16(17)23)19(15)12-5-7-13(21)8-6-12/h5-11H,3-4H2,1-2H3/i1D3.
What are the key properties of ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate?
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate has a molecular weight of 471.20 g/mol, XLogP of 6.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 87607226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).