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

C11H12ClN5O3 — CID 4916311

IUPAC1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(=O)C(C)n2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C11H12ClN5O3/c1-6-10(12)7(2)16(14-6)11(18)8(3)15-5-9(4-13-15)17(19)20/h4-5,8H,1-3H3
InChIKeyCOSXGOPIAULNFU-UHFFFAOYSA-N
MW297.70 g/mol
LogP2.16
Rot. Bonds3

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

1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 4916311) 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-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID4916311
Molecular FormulaC11H12ClN5O3
Molecular Weight297.70 g/mol
Exact Mass297.06
IUPAC Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(=O)C(C)n2cc([N+](=O)[O-])cn2)c(C)c1Cl
InChIInChI=1S/C11H12ClN5O3/c1-6-10(12)7(2)16(14-6)11(18)8(3)15-5-9(4-13-15)17(19)20/h4-5,8H,1-3H3
InChIKeyCOSXGOPIAULNFU-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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)propan-1-one?
The IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one (CID 4916311) is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one is Cc1nn(C(=O)C(C)n2cc([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)propan-1-one?
The InChIKey is COSXGOPIAULNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O3/c1-6-10(12)7(2)16(14-6)11(18)8(3)15-5-9(4-13-15)17(19)20/h4-5,8H,1-3H3.
What are the key properties of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one?
1-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 297.70 g/mol, XLogP of 2.16, 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)propan-1-one is sourced from PubChem (CID 4916311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).