2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

C22H17N7O5 — CID 38495098

IUPAC2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C22H17N7O5/c23-14-18-22(34-20(24-18)19-5-2-12-33-19)27-10-8-26(9-11-27)21(30)17-6-7-28(25-17)15-3-1-4-16(13-15)29(31)32/h1-7,12-13H,8-11H2
InChIKeyQKVXTQFDSSKIRW-UHFFFAOYSA-N
MW459.42 g/mol
LogP2.86
Rot. Bonds5

About 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile

2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 38495098) has the molecular formula C22H17N7O5 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
PubChem CID38495098
Molecular FormulaC22H17N7O5
Molecular Weight459.42 g/mol
Exact Mass459.13
IUPAC Name2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIInChI=1S/C22H17N7O5/c23-14-18-22(34-20(24-18)19-5-2-12-33-19)27-10-8-26(9-11-27)21(30)17-6-7-28(25-17)15-3-1-4-16(13-15)29(31)32/h1-7,12-13H,8-11H2
InChIKeyQKVXTQFDSSKIRW-UHFFFAOYSA-N
XLogP2.86
TPSA147.47 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile (CID 38495098) is 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccn(-c3cccc([N+](=O)[O-])c3)n2)CC1.
What is the InChIKey of 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is QKVXTQFDSSKIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O5/c23-14-18-22(34-20(24-18)19-5-2-12-33-19)27-10-8-26(9-11-27)21(30)17-6-7-28(25-17)15-3-1-4-16(13-15)29(31)32/h1-7,12-13H,8-11H2.
What are the key properties of 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile?
2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 459.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-5-[4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazin-1-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 38495098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).