2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

C15H21N7O4 — CID 19531366

IUPAC2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1nn(CC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N7O4/c1-18-8-12(7-16-18)9-19-3-5-20(6-4-19)14(23)11-21-10-13(22(24)25)15(17-21)26-2/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeySIRNQAXCQRLMJQ-UHFFFAOYSA-N
MW363.38 g/mol
LogP-0.12
Rot. Bonds6

About 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone

2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 19531366) has the molecular formula C15H21N7O4 and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
PubChem CID19531366
Molecular FormulaC15H21N7O4
Molecular Weight363.38 g/mol
Exact Mass363.17
IUPAC Name2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1nn(CC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21N7O4/c1-18-8-12(7-16-18)9-19-3-5-20(6-4-19)14(23)11-21-10-13(22(24)25)15(17-21)26-2/h7-8,10H,3-6,9,11H2,1-2H3
InChIKeySIRNQAXCQRLMJQ-UHFFFAOYSA-N
XLogP-0.12
TPSA111.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531533
(3-methoxy-4-nitro-1H-pyrazol-5-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19514841
[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]-(4-nitro-1H-pyrazol-5-yl)methanone
CID 19581031
2-(3-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572696
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19531509
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19558477
4-[[2-(3-methoxy-4-nitropyrazol-1-yl)acetyl]amino]-1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-5-carboxamide
CID 19516421
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 19527893
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
CID 19536109
3-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 119902964
3-(4-iodo-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560421
3-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 19560397

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone (CID 19531366) is 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is COc1nn(CC(=O)N2CCN(Cc3cnn(C)c3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SIRNQAXCQRLMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O4/c1-18-8-12(7-16-18)9-19-3-5-20(6-4-19)14(23)11-21-10-13(22(24)25)15(17-21)26-2/h7-8,10H,3-6,9,11H2,1-2H3.
What are the key properties of 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone?
2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 363.38 g/mol, XLogP of -0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-nitropyrazol-1-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 19531366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).