2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine

C16H18N4O4 — CID 122638524

IUPAC2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cn(C2CCC3(CC2)OCCO3)nc1-c1ccccn1
InChIInChI=1S/C16H18N4O4/c21-20(22)14-11-19(18-15(14)13-3-1-2-8-17-13)12-4-6-16(7-5-12)23-9-10-24-16/h1-3,8,11-12H,4-7,9-10H2
InChIKeyJNVFDXNGVXCTAW-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.71
Rot. Bonds3

About 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine

2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine (PubChem CID 122638524) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine.

Molecular Properties

Compound Name2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine
PubChem CID122638524
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine
SMILESO=[N+]([O-])c1cn(C2CCC3(CC2)OCCO3)nc1-c1ccccn1
InChIInChI=1S/C16H18N4O4/c21-20(22)14-11-19(18-15(14)13-3-1-2-8-17-13)12-4-6-16(7-5-12)23-9-10-24-16/h1-3,8,11-12H,4-7,9-10H2
InChIKeyJNVFDXNGVXCTAW-UHFFFAOYSA-N
XLogP2.71
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.71
H-Bond Donors ≤ 50
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

2-(1-cyclohexyl-4-nitropyrazol-3-yl)pyridine;ethanol
CID 145176619
2-(4-nitro-1-propan-2-ylpyrazol-3-yl)pyridine
CID 134450371
3-iodo-4-nitro-1-(oxan-4-yl)pyrazole
CID 122684246
3-[3-(3-fluoro-2-pyridinyl)-4-nitropyrazol-1-yl]cyclobutan-1-ol
CID 122638557
1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-pyridin-2-ylpiperazine
CID 10979611
8-[4-(1-methyl-6-methylidene-3-pyridinyl)-3-pyridin-2-ylpyrazol-1-yl]-2-oxaspiro[4.5]decan-1-one
CID 143744567
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole
CID 134360989
4-nitro-1-(oxan-4-yl)pyrazole-3-carboxylic acid
CID 90424390
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-ethyl-4-iodopyrazole
CID 67004423
nickel(2+);2-pyridin-2-ylpyridine;nitrate
CID 22572268
8-[2-(2-nitrophenyl)ethyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 19045290
2-(3-nitro-2-pyridinyl)-3-pyridin-2-ylpyridine
CID 162355373

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine?
The IUPAC name of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine (CID 122638524) is 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine.
What is the SMILES notation for 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine?
The canonical SMILES for 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine is O=[N+]([O-])c1cn(C2CCC3(CC2)OCCO3)nc1-c1ccccn1.
What is the InChIKey of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine?
The InChIKey is JNVFDXNGVXCTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-20(22)14-11-19(18-15(14)13-3-1-2-8-17-13)12-4-6-16(7-5-12)23-9-10-24-16/h1-3,8,11-12H,4-7,9-10H2.
What are the key properties of 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine?
2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine has a molecular weight of 330.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-nitropyrazol-3-yl]pyridine is sourced from PubChem (CID 122638524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).