(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C14H19N7O4 — CID 19514841

IUPAC(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1n[nH]c(C(=O)N2CCN(Cc3cnn(C)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N7O4/c1-18-8-10(7-15-18)9-19-3-5-20(6-4-19)14(22)11-12(21(23)24)13(25-2)17-16-11/h7-8H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyLPBLKFOVTWFWJD-UHFFFAOYSA-N
MW349.35 g/mol
LogP0.02
Rot. Bonds5

About (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 19514841) has the molecular formula C14H19N7O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID19514841
Molecular FormulaC14H19N7O4
Molecular Weight349.35 g/mol
Exact Mass349.15
IUPAC Name(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCOc1n[nH]c(C(=O)N2CCN(Cc3cnn(C)c3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H19N7O4/c1-18-8-10(7-15-18)9-19-3-5-20(6-4-19)14(22)11-12(21(23)24)13(25-2)17-16-11/h7-8H,3-6,9H2,1-2H3,(H,16,17)
InChIKeyLPBLKFOVTWFWJD-UHFFFAOYSA-N
XLogP0.02
TPSA122.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.02
H-Bond Donors ≤ 51
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-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
CID 19581031
(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19514836
2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531366
(4-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514771
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19558477
(4-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331387
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
(4-chlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331488
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
[4-[(2-chloro-4-nitrophenoxy)methyl]phenyl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331403
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331408

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 19514841) is (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is COc1n[nH]c(C(=O)N2CCN(Cc3cnn(C)c3)CC2)c1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is LPBLKFOVTWFWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O4/c1-18-8-10(7-15-18)9-19-3-5-20(6-4-19)14(22)11-12(21(23)24)13(25-2)17-16-11/h7-8H,3-6,9H2,1-2H3,(H,16,17).
What are the key properties of (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 349.35 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19514841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).