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

C23H28ClN3O2 — CID 162657003

IUPACethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1CNC(C)(C)C.Cl
InChIInChI=1S/C23H27N3O2.ClH/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;1H
InChIKeyDQUBELMAUNINEZ-UHFFFAOYSA-N
MW413.95 g/mol
LogP5.03
Rot. Bonds6

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

ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride (PubChem CID 162657003) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride
PubChem CID162657003
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1CNC(C)(C)C.Cl
InChIInChI=1S/C23H27N3O2.ClH/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;1H
InChIKeyDQUBELMAUNINEZ-UHFFFAOYSA-N
XLogP5.03
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.95
LogP ≤ 55.03
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;hydrochloride?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride (CID 162657003) is ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1CNC(C)(C)C.Cl.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride?
The InChIKey is DQUBELMAUNINEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.ClH/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;1H.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride?
ethyl 4-[(tert-butylamino)methyl]-1,5-diphenylpyrazole-3-carboxylate;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 5.03, 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;hydrochloride is sourced from PubChem (CID 162657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).