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

C13H17N7O3 — CID 19581031

IUPAC[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESCn1cc(CN2CCN(C(=O)c3[nH]ncc3[N+](=O)[O-])CC2)cn1
InChIInChI=1S/C13H17N7O3/c1-17-8-10(6-15-17)9-18-2-4-19(5-3-18)13(21)12-11(20(22)23)7-14-16-12/h6-8H,2-5,9H2,1H3,(H,14,16)
InChIKeyWDPGXEWYLPJOKL-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.01
Rot. Bonds4

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

[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone (PubChem CID 19581031) has the molecular formula C13H17N7O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
PubChem CID19581031
Molecular FormulaC13H17N7O3
Molecular Weight319.32 g/mol
Exact Mass319.14
IUPAC Name[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
SMILESCn1cc(CN2CCN(C(=O)c3[nH]ncc3[N+](=O)[O-])CC2)cn1
InChIInChI=1S/C13H17N7O3/c1-17-8-10(6-15-17)9-18-2-4-19(5-3-18)13(21)12-11(20(22)23)7-14-16-12/h6-8H,2-5,9H2,1H3,(H,14,16)
InChIKeyWDPGXEWYLPJOKL-UHFFFAOYSA-N
XLogP0.01
TPSA113.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-iodo-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514771
(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514841
2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531366
(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
[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331408
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19558477
(2,4-dimethylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331434
(5-methylpyrazin-2-yl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138378634
(2,4-dichlorophenyl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331489

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone (CID 19581031) is [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone is Cn1cc(CN2CCN(C(=O)c3[nH]ncc3[N+](=O)[O-])CC2)cn1.
What is the InChIKey of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
The InChIKey is WDPGXEWYLPJOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O3/c1-17-8-10(6-15-17)9-18-2-4-19(5-3-18)13(21)12-11(20(22)23)7-14-16-12/h6-8H,2-5,9H2,1H3,(H,14,16).
What are the key properties of [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone?
[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone has a molecular weight of 319.32 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 19581031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).