2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone

C13H12ClN3O3 — CID 62131043

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1nn(CC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C13H12ClN3O3/c1-8-13(14)9(2)16(15-8)7-12(18)10-4-3-5-11(6-10)17(19)20/h3-6H,7H2,1-2H3
InChIKeyUZBOHHZCFREVJN-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.94
Rot. Bonds4

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone (PubChem CID 62131043) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
PubChem CID62131043
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone
SMILESCc1nn(CC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl
InChIInChI=1S/C13H12ClN3O3/c1-8-13(14)9(2)16(15-8)7-12(18)10-4-3-5-11(6-10)17(19)20/h3-6H,7H2,1-2H3
InChIKeyUZBOHHZCFREVJN-UHFFFAOYSA-N
XLogP2.94
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.94
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-chloro-3,5-dimethylpyrazol-1-yl)-(3-nitrophenyl)methanone
CID 2257691
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102
6-methoxy-2-[2-(3-nitrophenyl)-2-oxoethyl]pyridazin-3-one
CID 105061887
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-iodophenyl)ethanone
CID 62128836
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 62129518
1-(3-nitrophenyl)-2-(3-nitro-1,2,4-triazol-1-yl)ethanone
CID 62023816
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 62129687
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-nitrobenzamide
CID 19411783
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
1-[2-(3-nitrophenyl)-2-oxoethyl]pyridin-4-one
CID 62879502
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-(3-nitrophenyl)prop-2-en-1-one
CID 8855271

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone (CID 62131043) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone is Cc1nn(CC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
The InChIKey is UZBOHHZCFREVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-8-13(14)9(2)16(15-8)7-12(18)10-4-3-5-11(6-10)17(19)20/h3-6H,7H2,1-2H3.
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone has a molecular weight of 293.71 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 62131043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).