ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate

C23H27N3O2 — CID 162656360

IUPACethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1CNC(C)(C)C
InChIInChI=1S/C23H27N3O2/c1-5-28-22(27)20-19(16-24-23(2,3)4)21(17-12-8-6-9-13-17)26(25-20)18-14-10-7-11-15-18/h6-15,24H,5,16H2,1-4H3
InChIKeyBHHACUOWQFZVJH-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.60
Rot. Bonds6

About ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate

ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate (PubChem CID 162656360) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate
PubChem CID162656360
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1CNC(C)(C)C
InChIInChI=1S/C23H27N3O2/c1-5-28-22(27)20-19(16-24-23(2,3)4)21(17-12-8-6-9-13-17)26(25-20)18-14-10-7-11-15-18/h6-15,24H,5,16H2,1-4H3
InChIKeyBHHACUOWQFZVJH-UHFFFAOYSA-N
XLogP4.60
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.60
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]-1,5-diphenylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate (CID 162656360) is ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1CNC(C)(C)C.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate?
The InChIKey is BHHACUOWQFZVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-5-28-22(27)20-19(16-24-23(2,3)4)21(17-12-8-6-9-13-17)26(25-20)18-14-10-7-11-15-18/h6-15,24H,5,16H2,1-4H3.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate?
ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate has a molecular weight of 377.49 g/mol, XLogP of 4.60, 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]-1,5-diphenylpyrazole-3-carboxylate is sourced from PubChem (CID 162656360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).