5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide

C19H18BrClN4O2 — CID 91887808

IUPAC5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc(Br)o1
InChIInChI=1S/C19H18BrClN4O2/c20-17-8-7-16(27-17)19(26)22-14-2-1-9-25(11-14)18-10-15(23-24-18)12-3-5-13(21)6-4-12/h3-8,10,14H,1-2,9,11H2,(H,22,26)(H,23,24)
InChIKeyXWFXJNRDKBHFND-UHFFFAOYSA-N
MW449.74 g/mol
LogP4.48
Rot. Bonds4

About 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide

5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide (PubChem CID 91887808) has the molecular formula C19H18BrClN4O2 and a molecular weight of 449.74 g/mol. Its IUPAC name is 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide
PubChem CID91887808
Molecular FormulaC19H18BrClN4O2
Molecular Weight449.74 g/mol
Exact Mass448.03
IUPAC Name5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide
SMILESO=C(NC1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc(Br)o1
InChIInChI=1S/C19H18BrClN4O2/c20-17-8-7-16(27-17)19(26)22-14-2-1-9-25(11-14)18-10-15(23-24-18)12-3-5-13(21)6-4-12/h3-8,10,14H,1-2,9,11H2,(H,22,26)(H,23,24)
InChIKeyXWFXJNRDKBHFND-UHFFFAOYSA-N
XLogP4.48
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.74
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide (CID 91887808) is 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide is O=C(NC1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide?
The InChIKey is XWFXJNRDKBHFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClN4O2/c20-17-8-7-16(27-17)19(26)22-14-2-1-9-25(11-14)18-10-15(23-24-18)12-3-5-13(21)6-4-12/h3-8,10,14H,1-2,9,11H2,(H,22,26)(H,23,24).
What are the key properties of 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide?
5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide has a molecular weight of 449.74 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]furan-2-carboxamide is sourced from PubChem (CID 91887808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).