4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

C22H22BrClN4O2 — CID 11103004

IUPAC4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(Br)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H22BrClN4O2/c1-30-16-11-9-15(10-12-16)21-19(23)20(22(29)26-27-13-5-2-6-14-27)25-28(21)18-8-4-3-7-17(18)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,29)
InChIKeyDTAKPJGTAAJOSF-UHFFFAOYSA-N
MW489.80 g/mol
LogP5.09
Rot. Bonds5

About 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 11103004) has the molecular formula C22H22BrClN4O2 and a molecular weight of 489.80 g/mol. Its IUPAC name is 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID11103004
Molecular FormulaC22H22BrClN4O2
Molecular Weight489.80 g/mol
Exact Mass488.06
IUPAC Name4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c(Br)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H22BrClN4O2/c1-30-16-11-9-15(10-12-16)21-19(23)20(22(29)26-27-13-5-2-6-14-27)25-28(21)18-8-4-3-7-17(18)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,29)
InChIKeyDTAKPJGTAAJOSF-UHFFFAOYSA-N
XLogP5.09
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.80
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 11103004) is 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is COc1ccc(-c2c(Br)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is DTAKPJGTAAJOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrClN4O2/c1-30-16-11-9-15(10-12-16)21-19(23)20(22(29)26-27-13-5-2-6-14-27)25-28(21)18-8-4-3-7-17(18)24/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,29).
What are the key properties of 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 489.80 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-chlorophenyl)-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 11103004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).