1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine

C14H20N6O2 — CID 133441340

IUPAC1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
SMILESCCc1nn(C)c(N2CCC(c3ccn[nH]3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N6O2/c1-3-11-13(20(21)22)14(18(2)17-11)19-8-5-10(6-9-19)12-4-7-15-16-12/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyMLQPQYHHCXWIQY-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.00
Rot. Bonds4

About 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine (PubChem CID 133441340) has the molecular formula C14H20N6O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine.

Molecular Properties

Compound Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
PubChem CID133441340
Molecular FormulaC14H20N6O2
Molecular Weight304.35 g/mol
Exact Mass304.16
IUPAC Name1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine
SMILESCCc1nn(C)c(N2CCC(c3ccn[nH]3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N6O2/c1-3-11-13(20(21)22)14(18(2)17-11)19-8-5-10(6-9-19)12-4-7-15-16-12/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,15,16)
InChIKeyMLQPQYHHCXWIQY-UHFFFAOYSA-N
XLogP2.00
TPSA92.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)azepane
CID 133423341
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanamine
CID 66016624
(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
CID 133441485
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(2-nitrophenyl)piperazine
CID 133423532
[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 133441149
3-ethyl-1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidine
CID 133440986
1-[(5-chlorothiophen-2-yl)methyl]-4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazine
CID 133424272
3-ethyl-1-methyl-5-(2-methylimidazol-1-yl)-4-nitropyrazole
CID 66015700
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
2-[4-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 133440523
3-ethyl-1-methyl-4-nitro-5-(2-propylimidazol-1-yl)pyrazole
CID 66015885
2-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-3-yl]acetic acid
CID 66015149

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine?
The IUPAC name of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine (CID 133441340) is 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine.
What is the SMILES notation for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine?
The canonical SMILES for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine is CCc1nn(C)c(N2CCC(c3ccn[nH]3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine?
The InChIKey is MLQPQYHHCXWIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2/c1-3-11-13(20(21)22)14(18(2)17-11)19-8-5-10(6-9-19)12-4-7-15-16-12/h4,7,10H,3,5-6,8-9H2,1-2H3,(H,15,16).
What are the key properties of 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine?
1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine has a molecular weight of 304.35 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)-4-(1H-pyrazol-5-yl)piperidine is sourced from PubChem (CID 133441340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).