4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole

C10H14ClN3O3 — CID 65165824

IUPAC4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole
SMILESO=[N+]([O-])c1nn(CCCC2CCCO2)cc1Cl
InChIInChI=1S/C10H14ClN3O3/c11-9-7-13(12-10(9)14(15)16)5-1-3-8-4-2-6-17-8/h7-8H,1-6H2
InChIKeyYNLYWEIUQZVTEK-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.40
Rot. Bonds5

About 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole

4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole (PubChem CID 65165824) has the molecular formula C10H14ClN3O3 and a molecular weight of 259.69 g/mol. Its IUPAC name is 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole
PubChem CID65165824
Molecular FormulaC10H14ClN3O3
Molecular Weight259.69 g/mol
Exact Mass259.07
IUPAC Name4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole
SMILESO=[N+]([O-])c1nn(CCCC2CCCO2)cc1Cl
InChIInChI=1S/C10H14ClN3O3/c11-9-7-13(12-10(9)14(15)16)5-1-3-8-4-2-6-17-8/h7-8H,1-6H2
InChIKeyYNLYWEIUQZVTEK-UHFFFAOYSA-N
XLogP2.40
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-methyl-1-[3-(oxolan-2-yl)propyl]pyrazol-3-amine
CID 65161363
4-bromo-3-iodo-1-[3-(oxolan-2-yl)propyl]pyrazole
CID 79784222
3-nitro-1-(oxan-2-ylmethyl)pyrazole-4-sulfonyl chloride
CID 115371363
1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
CID 66473338
1-[1-[3-(oxolan-2-yl)propyl]pyrazol-4-yl]propan-1-one
CID 65164995
1-[3-(oxolan-2-yl)propyl]pyrazole-3-carboxylic acid
CID 65162534
2-[1-[3-(oxolan-2-yl)propyl]triazol-4-yl]ethanol
CID 65166430
4-methyl-2-[3-(oxolan-2-yl)propyl]-1,2,4-triazol-3-one
CID 116626772
[3-methyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]methanamine
CID 65165798
N-[[1-[3-(oxolan-2-yl)propyl]pyrazol-3-yl]methyl]cyclopropanamine
CID 65165245
4-chloro-1-(2,3-dichloroprop-2-enyl)-3-nitropyrazole
CID 79173591
N-methyl-1-[3-methyl-1-[2-(oxolan-2-yl)ethyl]pyrazol-4-yl]methanamine
CID 65165187

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole?
The IUPAC name of 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole (CID 65165824) is 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole.
What is the SMILES notation for 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole?
The canonical SMILES for 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole is O=[N+]([O-])c1nn(CCCC2CCCO2)cc1Cl.
What is the InChIKey of 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole?
The InChIKey is YNLYWEIUQZVTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3/c11-9-7-13(12-10(9)14(15)16)5-1-3-8-4-2-6-17-8/h7-8H,1-6H2.
What are the key properties of 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole?
4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole has a molecular weight of 259.69 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-1-[3-(oxolan-2-yl)propyl]pyrazole is sourced from PubChem (CID 65165824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).