[4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

C18H17BrN4O4 — CID 3243739

IUPAC[4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1
InChIInChI=1S/C18H17BrN4O4/c19-13-10-20-23(11-13)12-14-3-4-16(27-14)18(25)22-7-5-21(6-8-22)17(24)15-2-1-9-26-15/h1-4,9-11H,5-8,12H2
InChIKeyPBTNPHGQDUQWCC-UHFFFAOYSA-N
MW433.26 g/mol
LogP2.48
Rot. Bonds4

About [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 3243739) has the molecular formula C18H17BrN4O4 and a molecular weight of 433.26 g/mol. Its IUPAC name is [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID3243739
Molecular FormulaC18H17BrN4O4
Molecular Weight433.26 g/mol
Exact Mass432.04
IUPAC Name[4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1
InChIInChI=1S/C18H17BrN4O4/c19-13-10-20-23(11-13)12-14-3-4-16(27-14)18(25)22-7-5-21(6-8-22)17(24)15-2-1-9-26-15/h1-4,9-11H,5-8,12H2
InChIKeyPBTNPHGQDUQWCC-UHFFFAOYSA-N
XLogP2.48
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 3243739) is [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCN(C(=O)c2ccc(Cn3cc(Br)cn3)o2)CC1.
What is the InChIKey of [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is PBTNPHGQDUQWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4/c19-13-10-20-23(11-13)12-14-3-4-16(27-14)18(25)22-7-5-21(6-8-22)17(24)15-2-1-9-26-15/h1-4,9-11H,5-8,12H2.
What are the key properties of [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 433.26 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(4-bromopyrazol-1-yl)methyl]furan-2-carbonyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 3243739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).