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

C23H26ClN3O2 — CID 162653286

IUPACethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H26ClN3O2/c1-5-29-22(28)20-19(15-25-23(2,3)4)21(16-11-13-17(24)14-12-16)27(26-20)18-9-7-6-8-10-18/h6-14,25H,5,15H2,1-4H3
InChIKeyZAUKEGCMYMKRNZ-UHFFFAOYSA-N
MW411.93 g/mol
LogP5.26
Rot. Bonds6

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

ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate (PubChem CID 162653286) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate
PubChem CID162653286
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1CNC(C)(C)C
InChIInChI=1S/C23H26ClN3O2/c1-5-29-22(28)20-19(15-25-23(2,3)4)21(16-11-13-17(24)14-12-16)27(26-20)18-9-7-6-8-10-18/h6-14,25H,5,15H2,1-4H3
InChIKeyZAUKEGCMYMKRNZ-UHFFFAOYSA-N
XLogP5.26
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate (CID 162653286) is ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(Cl)cc2)c1CNC(C)(C)C.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate?
The InChIKey is ZAUKEGCMYMKRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-5-29-22(28)20-19(15-25-23(2,3)4)21(16-11-13-17(24)14-12-16)27(26-20)18-9-7-6-8-10-18/h6-14,25H,5,15H2,1-4H3.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate?
ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate has a molecular weight of 411.93 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(tert-butylamino)methyl]-5-(4-chlorophenyl)-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 162653286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).