1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde

C12H18N4O3 — CID 66012079

IUPAC1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCCCC1C=O
InChIInChI=1S/C12H18N4O3/c1-3-15-12(11(16(18)19)9(2)13-15)14-7-5-4-6-10(14)8-17/h8,10H,3-7H2,1-2H3
InChIKeySYDFKHZEEMFZOW-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.68
Rot. Bonds4

About 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde

1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde (PubChem CID 66012079) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde
PubChem CID66012079
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde
SMILESCCn1nc(C)c([N+](=O)[O-])c1N1CCCCC1C=O
InChIInChI=1S/C12H18N4O3/c1-3-15-12(11(16(18)19)9(2)13-15)14-7-5-4-6-10(14)8-17/h8,10H,3-7H2,1-2H3
InChIKeySYDFKHZEEMFZOW-UHFFFAOYSA-N
XLogP1.68
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-ethyl-3-methyl-4-nitro-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyrazole
CID 66013021
1-ethyl-3-methyl-4-nitro-5-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]pyrazole
CID 124628538
(3R)-1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-ol
CID 104892733
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]ethanol
CID 106837306
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)azetidin-3-ol
CID 66012841
1-[1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)pyrrolidin-3-yl]ethanamine
CID 103976800
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
1-ethyl-3,5-dimethyl-4-nitropyrazole
CID 3546708
1-cyclopropyl-6-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 122145567
(2R)-2-(cyclopropylmethoxymethyl)-4-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)morpholine
CID 124888980
1-ethyl-3-methyl-5-(3-methylpyrazol-1-yl)-4-nitropyrazole
CID 66013271
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)-4-methylpiperidine-4-carboxylic acid
CID 66012964

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde?
The IUPAC name of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde (CID 66012079) is 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde.
What is the SMILES notation for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde?
The canonical SMILES for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde is CCn1nc(C)c([N+](=O)[O-])c1N1CCCCC1C=O.
What is the InChIKey of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde?
The InChIKey is SYDFKHZEEMFZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-15-12(11(16(18)19)9(2)13-15)14-7-5-4-6-10(14)8-17/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde?
1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde has a molecular weight of 266.30 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)piperidine-2-carbaldehyde is sourced from PubChem (CID 66012079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).