N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide

C21H20BrClN4O — CID 20924035

IUPACN-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cnn(-c2ccc(Cl)cc2)c1C1CCNCC1
InChIInChI=1S/C21H20BrClN4O/c22-15-1-5-17(6-2-15)26-21(28)19-13-25-27(18-7-3-16(23)4-8-18)20(19)14-9-11-24-12-10-14/h1-8,13-14,24H,9-12H2,(H,26,28)
InChIKeyQGJKSCGQYSCJHT-UHFFFAOYSA-N
MW459.78 g/mol
LogP5.01
Rot. Bonds4

About N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide

N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (PubChem CID 20924035) has the molecular formula C21H20BrClN4O and a molecular weight of 459.78 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
PubChem CID20924035
Molecular FormulaC21H20BrClN4O
Molecular Weight459.78 g/mol
Exact Mass458.05
IUPAC NameN-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc(Br)cc1)c1cnn(-c2ccc(Cl)cc2)c1C1CCNCC1
InChIInChI=1S/C21H20BrClN4O/c22-15-1-5-17(6-2-15)26-21(28)19-13-25-27(18-7-3-16(23)4-8-18)20(19)14-9-11-24-12-10-14/h1-8,13-14,24H,9-12H2,(H,26,28)
InChIKeyQGJKSCGQYSCJHT-UHFFFAOYSA-N
XLogP5.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.78
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The IUPAC name of N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide (CID 20924035) is N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is O=C(Nc1ccc(Br)cc1)c1cnn(-c2ccc(Cl)cc2)c1C1CCNCC1.
What is the InChIKey of N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
The InChIKey is QGJKSCGQYSCJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN4O/c22-15-1-5-17(6-2-15)26-21(28)19-13-25-27(18-7-3-16(23)4-8-18)20(19)14-9-11-24-12-10-14/h1-8,13-14,24H,9-12H2,(H,26,28).
What are the key properties of N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide?
N-(4-bromophenyl)-1-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide has a molecular weight of 459.78 g/mol, XLogP of 5.01, 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-(4-chlorophenyl)-5-piperidin-4-ylpyrazole-4-carboxamide is sourced from PubChem (CID 20924035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).