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

C23H27ClFN3O2 — CID 162669202

IUPACethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CNC(C)(C)C.Cl
InChIInChI=1S/C23H26FN3O2.ClH/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;1H
InChIKeyWIEIFEIRXXFKJE-UHFFFAOYSA-N
MW431.94 g/mol
LogP5.16
Rot. Bonds6

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

ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride (PubChem CID 162669202) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
PubChem CID162669202
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Nameethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CNC(C)(C)C.Cl
InChIInChI=1S/C23H26FN3O2.ClH/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;1H
InChIKeyWIEIFEIRXXFKJE-UHFFFAOYSA-N
XLogP5.16
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.16
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-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride (CID 162669202) is ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride is CCOC(=O)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1CNC(C)(C)C.Cl.
What is the InChIKey of ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride?
The InChIKey is WIEIFEIRXXFKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O2.ClH/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;1H.
What are the key properties of ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride?
ethyl 4-[(tert-butylamino)methyl]-5-(4-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride has a molecular weight of 431.94 g/mol, XLogP of 5.16, 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-fluorophenyl)-1-phenylpyrazole-3-carboxylate;hydrochloride is sourced from PubChem (CID 162669202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).