N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

C21H21BrClFN4O — CID 146051699

IUPACN-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Br)cc1F)c1cnn(-c2ccccc2)c1C1CCNCC1
InChIInChI=1S/C21H20BrFN4O.ClH/c22-15-6-7-19(18(23)12-15)26-21(28)17-13-25-27(16-4-2-1-3-5-16)20(17)14-8-10-24-11-9-14;/h1-7,12-14,24H,8-11H2,(H,26,28);1H
InChIKeyLIBMGLLHQMQEOE-UHFFFAOYSA-N
MW479.78 g/mol
LogP4.91
Rot. Bonds4

About N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146051699) has the molecular formula C21H21BrClFN4O and a molecular weight of 479.78 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID146051699
Molecular FormulaC21H21BrClFN4O
Molecular Weight479.78 g/mol
Exact Mass478.06
IUPAC NameN-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Br)cc1F)c1cnn(-c2ccccc2)c1C1CCNCC1
InChIInChI=1S/C21H20BrFN4O.ClH/c22-15-6-7-19(18(23)12-15)26-21(28)17-13-25-27(16-4-2-1-3-5-16)20(17)14-8-10-24-11-9-14;/h1-7,12-14,24H,8-11H2,(H,26,28);1H
InChIKeyLIBMGLLHQMQEOE-UHFFFAOYSA-N
XLogP4.91
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.78
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 146051699) is N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(Br)cc1F)c1cnn(-c2ccccc2)c1C1CCNCC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is LIBMGLLHQMQEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN4O.ClH/c22-15-6-7-19(18(23)12-15)26-21(28)17-13-25-27(16-4-2-1-3-5-16)20(17)14-8-10-24-11-9-14;/h1-7,12-14,24H,8-11H2,(H,26,28);1H.
What are the key properties of N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 479.78 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146051699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).