[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C22H25N5O5 — CID 19331408

IUPAC[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4cnn(C)c4)CC3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O5/c1-16-11-18(3-5-20(16)27(29)30)31-15-19-4-6-21(32-19)22(28)26-9-7-25(8-10-26)14-17-12-23-24(2)13-17/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyYIRKWLQBDSALOM-UHFFFAOYSA-N
MW439.47 g/mol
LogP2.77
Rot. Bonds7

About [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19331408) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19331408
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCc1cc(OCc2ccc(C(=O)N3CCN(Cc4cnn(C)c4)CC3)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O5/c1-16-11-18(3-5-20(16)27(29)30)31-15-19-4-6-21(32-19)22(28)26-9-7-25(8-10-26)14-17-12-23-24(2)13-17/h3-6,11-13H,7-10,14-15H2,1-2H3
InChIKeyYIRKWLQBDSALOM-UHFFFAOYSA-N
XLogP2.77
TPSA106.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329723
[5-[(2-methylphenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331391
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19297096
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19333707
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-[5-[(4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19325635
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19410045
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
methyl 1-methyl-4-[[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbonyl]amino]pyrazole-5-carboxylate
CID 19342224
N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733

Frequently Asked Questions

What is the IUPAC name of [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19331408) is [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is Cc1cc(OCc2ccc(C(=O)N3CCN(Cc4cnn(C)c4)CC3)o2)ccc1[N+](=O)[O-].
What is the InChIKey of [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is YIRKWLQBDSALOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-16-11-18(3-5-20(16)27(29)30)31-15-19-4-6-21(32-19)22(28)26-9-7-25(8-10-26)14-17-12-23-24(2)13-17/h3-6,11-13H,7-10,14-15H2,1-2H3.
What are the key properties of [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 439.47 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19331408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).