1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane

C16H22ClN3O3 — CID 178142295

IUPAC1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane
SMILESCC.CC.O=Cc1nn(CCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3.2C2H6/c13-10-4-2-1-3-9(10)5-6-15-7-12(16(18)19)11(8-17)14-15;2*1-2/h1-4,7-8H,5-6H2;2*1-2H3
InChIKeyCKTYFYLMIRCEJD-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.55
Rot. Bonds5

About 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane

1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane (PubChem CID 178142295) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane
PubChem CID178142295
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane
SMILESCC.CC.O=Cc1nn(CCc2ccccc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN3O3.2C2H6/c13-10-4-2-1-3-9(10)5-6-15-7-12(16(18)19)11(8-17)14-15;2*1-2/h1-4,7-8H,5-6H2;2*1-2H3
InChIKeyCKTYFYLMIRCEJD-UHFFFAOYSA-N
XLogP4.55
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol
CID 178141630
1-ethyl-4-nitropyrazole-3-carbaldehyde
CID 126544083
1-[(2-chlorophenyl)methyl]-3-phenylpyrazole-4-carbaldehyde
CID 4961726
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19335519
1-[1-[2-(2-nitrophenyl)ethyl]pyrazol-4-yl]ethanone
CID 63064038
3-chloro-1-[2-(2-nitrophenyl)ethyl]pyrazin-2-one
CID 114561625
ethane;2-nitrobenzaldehyde
CID 91029364
(E)-1-(4-chloro-1-methylpyrazol-3-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19567288
1-chloro-2-(3-nitropropyl)benzene
CID 57029813
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-[(3-methyl-4-nitropyrazol-1-yl)methyl]-1,3,4-thiadiazol-2-amine
CID 17024330
5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
CID 114583513
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-nitrobenzenesulfonamide
CID 22206393

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane (CID 178142295) is 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane is CC.CC.O=Cc1nn(CCc2ccccc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane?
The InChIKey is CKTYFYLMIRCEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O3.2C2H6/c13-10-4-2-1-3-9(10)5-6-15-7-12(16(18)19)11(8-17)14-15;2*1-2/h1-4,7-8H,5-6H2;2*1-2H3.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane?
1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane has a molecular weight of 339.82 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazole-3-carbaldehyde;ethane is sourced from PubChem (CID 178142295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).