(2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone

C19H17BrN4O3 — CID 20910986

IUPAC(2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H17BrN4O3/c20-14-5-2-1-4-13(14)18(25)23-7-9-24(10-8-23)19(26)16-12-15(21-22-16)17-6-3-11-27-17/h1-6,11-12H,7-10H2,(H,21,22)
InChIKeyOSKVRXTXAQBKNT-UHFFFAOYSA-N
MW429.27 g/mol
LogP3.03
Rot. Bonds3

About (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone

(2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone (PubChem CID 20910986) has the molecular formula C19H17BrN4O3 and a molecular weight of 429.27 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone
PubChem CID20910986
Molecular FormulaC19H17BrN4O3
Molecular Weight429.27 g/mol
Exact Mass428.05
IUPAC Name(2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccco2)[nH]n1)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H17BrN4O3/c20-14-5-2-1-4-13(14)18(25)23-7-9-24(10-8-23)19(26)16-12-15(21-22-16)17-6-3-11-27-17/h1-6,11-12H,7-10H2,(H,21,22)
InChIKeyOSKVRXTXAQBKNT-UHFFFAOYSA-N
XLogP3.03
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone (CID 20910986) is (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone is O=C(c1cc(-c2ccco2)[nH]n1)N1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone?
The InChIKey is OSKVRXTXAQBKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4O3/c20-14-5-2-1-4-13(14)18(25)23-7-9-24(10-8-23)19(26)16-12-15(21-22-16)17-6-3-11-27-17/h1-6,11-12H,7-10H2,(H,21,22).
What are the key properties of (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone?
(2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone has a molecular weight of 429.27 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[5-(furan-2-yl)-1H-pyrazole-3-carbonyl]piperazin-1-yl]methanone is sourced from PubChem (CID 20910986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).