ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate

C23H25BrClN3O2 — CID 162647607

IUPACethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H25BrClN3O2/c1-5-30-22(29)20-19(14-26-23(2,3)4)21(15-6-8-16(24)9-7-15)28(27-20)18-12-10-17(25)11-13-18/h6-13,26H,5,14H2,1-4H3
InChIKeyYNNKNXZTXGBJMG-UHFFFAOYSA-N
MW490.83 g/mol
LogP6.02
Rot. Bonds6

About ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate

ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate (PubChem CID 162647607) has the molecular formula C23H25BrClN3O2 and a molecular weight of 490.83 g/mol. Its IUPAC name is ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate
PubChem CID162647607
Molecular FormulaC23H25BrClN3O2
Molecular Weight490.83 g/mol
Exact Mass489.08
IUPAC Nameethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H25BrClN3O2/c1-5-30-22(29)20-19(14-26-23(2,3)4)21(15-6-8-16(24)9-7-15)28(27-20)18-12-10-17(25)11-13-18/h6-13,26H,5,14H2,1-4H3
InChIKeyYNNKNXZTXGBJMG-UHFFFAOYSA-N
XLogP6.02
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.83
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate (CID 162647607) is ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(Br)cc2)c1CNC(C)(C)C.
What is the InChIKey of ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate?
The InChIKey is YNNKNXZTXGBJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O2/c1-5-30-22(29)20-19(14-26-23(2,3)4)21(15-6-8-16(24)9-7-15)28(27-20)18-12-10-17(25)11-13-18/h6-13,26H,5,14H2,1-4H3.
What are the key properties of ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate?
ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate has a molecular weight of 490.83 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-bromophenyl)-4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 162647607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).