1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

C22H22ClFN4O2 — CID 10928082

IUPAC1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c([18F])c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-16-11-9-15(10-12-16)21-19(24)20(22(29)26-27-13-5-2-6-14-27)25-28(21)18-8-4-3-7-17(18)23/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,29)/i24-1
InChIKeyREKRGVZBVHCWOL-MIGPCILRSA-N
MW427.90 g/mol
LogP4.47
Rot. Bonds5

About 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide

1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (PubChem CID 10928082) has the molecular formula C22H22ClFN4O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
PubChem CID10928082
Molecular FormulaC22H22ClFN4O2
Molecular Weight427.90 g/mol
Exact Mass427.14
IUPAC Name1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide
SMILESCOc1ccc(-c2c([18F])c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-16-11-9-15(10-12-16)21-19(24)20(22(29)26-27-13-5-2-6-14-27)25-28(21)18-8-4-3-7-17(18)23/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,29)/i24-1
InChIKeyREKRGVZBVHCWOL-MIGPCILRSA-N
XLogP4.47
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide (CID 10928082) is 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is COc1ccc(-c2c([18F])c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
The InChIKey is REKRGVZBVHCWOL-MIGPCILRSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-30-16-11-9-15(10-12-16)21-19(24)20(22(29)26-27-13-5-2-6-14-27)25-28(21)18-8-4-3-7-17(18)23/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,26,29)/i24-1.
What are the key properties of 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide?
1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide has a molecular weight of 427.90 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(18F)fluoro-5-(4-methoxyphenyl)-N-piperidin-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 10928082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).