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

C11H12ClN5O3 — CID 1257352

IUPAC1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Cl
InChIInChI=1S/C11H12ClN5O3/c1-6-4-9(17(19)20)14-15(6)5-10(18)16-8(3)11(12)7(2)13-16/h4H,5H2,1-3H3
InChIKeyAJZFMCZGELWDEQ-UHFFFAOYSA-N
MW297.70 g/mol
LogP1.91
Rot. Bonds3

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

1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 1257352) has the molecular formula C11H12ClN5O3 and a molecular weight of 297.70 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID1257352
Molecular FormulaC11H12ClN5O3
Molecular Weight297.70 g/mol
Exact Mass297.06
IUPAC Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Cl
InChIInChI=1S/C11H12ClN5O3/c1-6-4-9(17(19)20)14-15(6)5-10(18)16-8(3)11(12)7(2)13-16/h4H,5H2,1-3H3
InChIKeyAJZFMCZGELWDEQ-UHFFFAOYSA-N
XLogP1.91
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 51.91
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

4-chloro-3,5-dimethyl-1-[(4-nitro-1H-pyrazol-1-yl)acetyl]-1H-pyrazole
CID 1258011
1-(3,5-Dimethylpyrazolyl)-2-(5-methyl-3-nitropyrazolyl)ethan-1-one
CID 1508889
4-chloro-3,5-dimethyl-1-[(3-nitro-1H-pyrazol-1-yl)acetyl]-1H-pyrazole
CID 5298135
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-(3,5-dimethylpyrazol-1-yl)ethanone
CID 6499812
4-chloro-3-nitro-5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1H-pyrazole
CID 749630
4-bromo-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethyl]-5-methyl-3-nitro-1H-pyrazole
CID 1510459
4-bromo-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methyl-2-oxoethyl]-5-methyl-3-nitro-1H-pyrazole
CID 2984301
1-(4-iodo-3,5-dimethyl-1H-pyrazol-1-yl)-2-(3-nitro-1H-pyrazol-1-yl)ethanone
CID 1257363
2-(5-Methyl-3-nitropyrazolyl)-1-pyrrolidinylethan-1-one
CID 1101528
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283150
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19283163
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283167

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 1257352) is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1nn(C(=O)Cn2nc([N+](=O)[O-])cc2C)c(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is AJZFMCZGELWDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3/c1-6-4-9(17(19)20)14-15(6)5-10(18)16-8(3)11(12)7(2)13-16/h4H,5H2,1-3H3.
What are the key properties of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 297.70 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1257352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).