N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

C21H20BrClF2N4O — CID 146053227

IUPACN-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Br)cc1)c1cnn(-c2ccc(F)cc2F)c1C1CCNCC1
InChIInChI=1S/C21H19BrF2N4O.ClH/c22-14-1-4-16(5-2-14)27-21(29)17-12-26-28(19-6-3-15(23)11-18(19)24)20(17)13-7-9-25-10-8-13;/h1-6,11-13,25H,7-10H2,(H,27,29);1H
InChIKeyLYFZRXKOPMNZBY-UHFFFAOYSA-N
MW497.77 g/mol
LogP5.05
Rot. Bonds4

About N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride

N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (PubChem CID 146053227) has the molecular formula C21H20BrClF2N4O and a molecular weight of 497.77 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
PubChem CID146053227
Molecular FormulaC21H20BrClF2N4O
Molecular Weight497.77 g/mol
Exact Mass496.05
IUPAC NameN-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc(Br)cc1)c1cnn(-c2ccc(F)cc2F)c1C1CCNCC1
InChIInChI=1S/C21H19BrF2N4O.ClH/c22-14-1-4-16(5-2-14)27-21(29)17-12-26-28(19-6-3-15(23)11-18(19)24)20(17)13-7-9-25-10-8-13;/h1-6,11-13,25H,7-10H2,(H,27,29);1H
InChIKeyLYFZRXKOPMNZBY-UHFFFAOYSA-N
XLogP5.05
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.77
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-difluorophenyl)-N-(4-ethoxyphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053220
N-(4-bromophenyl)-1-(3-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053375
1-(2,4-difluorophenyl)-N-(3-ethylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924053
N,1-bis(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20867242
N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924035
1-(2-chlorophenyl)-N-(4-fluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20924142
1-(2,4-difluorophenyl)-N-(2,5-dimethoxyphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053221
N-(2,4-difluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20854855
N-(4-bromo-2-fluorophenyl)-1-phenyl-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146051699
5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
CID 28606361
ethyl 4-[[1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 155901037
1-(2,4-difluorophenyl)-N-[2-(2,4-dimethoxyphenyl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146053226

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride (CID 146053227) is N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is Cl.O=C(Nc1ccc(Br)cc1)c1cnn(-c2ccc(F)cc2F)c1C1CCNCC1.
What is the InChIKey of N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
The InChIKey is LYFZRXKOPMNZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF2N4O.ClH/c22-14-1-4-16(5-2-14)27-21(29)17-12-26-28(19-6-3-15(23)11-18(19)24)20(17)13-7-9-25-10-8-13;/h1-6,11-13,25H,7-10H2,(H,27,29);1H.
What are the key properties of N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride?
N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride has a molecular weight of 497.77 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-(2,4-difluorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 146053227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).