acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone

C20H29ClN8O6 — CID 160755747

IUPACacetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)Cl.CC(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1.O=[N+]([O-])c1ccn(C2CCNCC2)n1
InChIInChI=1S/C10H14N4O3.C8H12N4O2.C2H3ClO/c1-8(15)12-5-2-9(3-6-12)13-7-4-10(11-13)14(16)17;13-12(14)8-3-6-11(10-8)7-1-4-9-5-2-7;1-2(3)4/h4,7,9H,2-3,5-6H2,1H3;3,6-7,9H,1-2,4-5H2;1H3
InChIKeyRXKDNPMGCLQXDW-UHFFFAOYSA-N
MW512.96 g/mol
LogP2.46
Rot. Bonds4

About acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone

acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone (PubChem CID 160755747) has the molecular formula C20H29ClN8O6 and a molecular weight of 512.96 g/mol. Its IUPAC name is acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Nameacetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone
PubChem CID160755747
Molecular FormulaC20H29ClN8O6
Molecular Weight512.96 g/mol
Exact Mass512.19
IUPAC Nameacetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone
SMILESCC(=O)Cl.CC(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1.O=[N+]([O-])c1ccn(C2CCNCC2)n1
InChIInChI=1S/C10H14N4O3.C8H12N4O2.C2H3ClO/c1-8(15)12-5-2-9(3-6-12)13-7-4-10(11-13)14(16)17;13-12(14)8-3-6-11(10-8)7-1-4-9-5-2-7;1-2(3)4/h4,7,9H,2-3,5-6H2,1H3;3,6-7,9H,1-2,4-5H2;1H3
InChIKeyRXKDNPMGCLQXDW-UHFFFAOYSA-N
XLogP2.46
TPSA171.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-3-yl)-3-nitropyrazole
CID 62783890
1-cyclopropyl-3-nitropyrazole;1-cyclopropylpyrazol-3-amine;methanol
CID 157067849
1-[(3-methylpyrrolidin-3-yl)methyl]-4-(3-nitropyrazol-1-yl)piperidine
CID 120904485
1-[(3-methylpyrrolidin-3-yl)methyl]-4-(3-nitropyrazol-1-yl)piperidine;hydrochloride
CID 120904484
4-(3-nitropyrazol-1-yl)pyrrolidin-3-ol
CID 63705260
4-(3-methyl-4-nitropyrazol-1-yl)piperidine;hydrochloride
CID 172561235
4-(3-ethoxypyrazol-1-yl)piperidine
CID 89388808
4-[4-(3-methylpyrazol-1-yl)piperidin-1-yl]azepane
CID 141418484
ethane;1-(4-piperidin-4-ylpiperazin-1-yl)ethanone
CID 145305613
(1-cyclopentylpyrazol-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997672
4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine
CID 100748594
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The IUPAC name of acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone (CID 160755747) is acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The canonical SMILES for acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone is CC(=O)Cl.CC(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1.O=[N+]([O-])c1ccn(C2CCNCC2)n1.
What is the InChIKey of acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
The InChIKey is RXKDNPMGCLQXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3.C8H12N4O2.C2H3ClO/c1-8(15)12-5-2-9(3-6-12)13-7-4-10(11-13)14(16)17;13-12(14)8-3-6-11(10-8)7-1-4-9-5-2-7;1-2(3)4/h4,7,9H,2-3,5-6H2,1H3;3,6-7,9H,1-2,4-5H2;1H3.
What are the key properties of acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone?
acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone has a molecular weight of 512.96 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;4-(3-nitropyrazol-1-yl)piperidine;1-[4-(3-nitropyrazol-1-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 160755747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).