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

C10H10ClN5O3 — CID 1258011

IUPAC1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C10H10ClN5O3/c1-6-10(11)7(2)15(13-6)9(17)5-14-4-8(3-12-14)16(18)19/h3-4H,5H2,1-2H3
InChIKeyFKKHPAOWVCHPBT-UHFFFAOYSA-N
MW283.68 g/mol
LogP1.60
Rot. Bonds3

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

1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 1258011) has the molecular formula C10H10ClN5O3 and a molecular weight of 283.68 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID1258011
Molecular FormulaC10H10ClN5O3
Molecular Weight283.68 g/mol
Exact Mass283.05
IUPAC Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C10H10ClN5O3/c1-6-10(11)7(2)15(13-6)9(17)5-14-4-8(3-12-14)16(18)19/h3-4H,5H2,1-2H3
InChIKeyFKKHPAOWVCHPBT-UHFFFAOYSA-N
XLogP1.60
TPSA95.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 1258011) is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is Cc1nn(C(=O)Cn2cc([N+](=O)[O-])cn2)c(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is FKKHPAOWVCHPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN5O3/c1-6-10(11)7(2)15(13-6)9(17)5-14-4-8(3-12-14)16(18)19/h3-4H,5H2,1-2H3.
What are the key properties of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 283.68 g/mol, XLogP of 1.60, 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-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 1258011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).