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

C20H21BrN4O3 — CID 75528314

IUPAC5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(Br)o4)CC3)n[nH]2)cc1
InChIInChI=1S/C20H21BrN4O3/c1-27-15-4-2-13(3-5-15)16-12-19(24-23-16)25-10-8-14(9-11-25)22-20(26)17-6-7-18(21)28-17/h2-7,12,14H,8-11H2,1H3,(H,22,26)(H,23,24)
InChIKeyCBEWOKZSWYNOHP-UHFFFAOYSA-N
MW445.32 g/mol
LogP3.84
Rot. Bonds5

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

5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide (PubChem CID 75528314) has the molecular formula C20H21BrN4O3 and a molecular weight of 445.32 g/mol. Its IUPAC name is 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide
PubChem CID75528314
Molecular FormulaC20H21BrN4O3
Molecular Weight445.32 g/mol
Exact Mass444.08
IUPAC Name5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(Br)o4)CC3)n[nH]2)cc1
InChIInChI=1S/C20H21BrN4O3/c1-27-15-4-2-13(3-5-15)16-12-19(24-23-16)25-10-8-14(9-11-25)22-20(26)17-6-7-18(21)28-17/h2-7,12,14H,8-11H2,1H3,(H,22,26)(H,23,24)
InChIKeyCBEWOKZSWYNOHP-UHFFFAOYSA-N
XLogP3.84
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.32
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide (CID 75528314) is 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide is COc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(Br)o4)CC3)n[nH]2)cc1.
What is the InChIKey of 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide?
The InChIKey is CBEWOKZSWYNOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN4O3/c1-27-15-4-2-13(3-5-15)16-12-19(24-23-16)25-10-8-14(9-11-25)22-20(26)17-6-7-18(21)28-17/h2-7,12,14H,8-11H2,1H3,(H,22,26)(H,23,24).
What are the key properties of 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide?
5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide has a molecular weight of 445.32 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-2-carboxamide is sourced from PubChem (CID 75528314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).