1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

C14H14ClN3O3 — CID 4018896

IUPAC1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-8-13(18(20)21)9(2)17(16-8)10(3)14(19)11-5-4-6-12(15)7-11/h4-7,10H,1-3H3
InChIKeyILVFMZWRIRBOCO-UHFFFAOYSA-N
MW307.74 g/mol
LogP3.51
Rot. Bonds4

About 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 4018896) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID4018896
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)c2cccc(Cl)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN3O3/c1-8-13(18(20)21)9(2)17(16-8)10(3)14(19)11-5-4-6-12(15)7-11/h4-7,10H,1-3H3
InChIKeyILVFMZWRIRBOCO-UHFFFAOYSA-N
XLogP3.51
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 53.51
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

2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 2084431
T0511-3166
CID 2341607
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-nitrophenyl)-1-ethanone
CID 3580069
1-(4-Chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 5163692
2-(3,5-Dimethyl-4-nitropyrazol-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 2084799
1-(3-Chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 2103541
N'5-(2-chlorobenzoyl)-1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carbohydrazide
CID 3635249
N'5-(4-chlorobenzoyl)-1-ethyl-3-methyl-4-nitro-1H-pyrazole-5-carbohydrazide
CID 3739800
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]benzamide
CID 8487405
2-(3,5-Dimethylpyrazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 4863207
1-(3-Chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 43797974
N-[2-(4-chlorophenyl)-2-oxoethyl]-1-ethyl-3-methyl-4-nitropyrazole-5-carboxamide
CID 2744431

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (CID 4018896) is 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn(C(C)C(=O)c2cccc(Cl)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is ILVFMZWRIRBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-13(18(20)21)9(2)17(16-8)10(3)14(19)11-5-4-6-12(15)7-11/h4-7,10H,1-3H3.
What are the key properties of 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 307.74 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4018896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).