1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one

C7H8N4O6 — CID 178075036

IUPAC1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one
SMILESCOc1c([N+](=O)[O-])nn(CC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O6/c1-4(12)3-9-7(11(15)16)5(17-2)6(8-9)10(13)14/h3H2,1-2H3
InChIKeyDGOZFADUDWSJDN-UHFFFAOYSA-N
MW244.16 g/mol
LogP0.30
Rot. Bonds5

About 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one

1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one (PubChem CID 178075036) has the molecular formula C7H8N4O6 and a molecular weight of 244.16 g/mol. Its IUPAC name is 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one
PubChem CID178075036
Molecular FormulaC7H8N4O6
Molecular Weight244.16 g/mol
Exact Mass244.04
IUPAC Name1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one
SMILESCOc1c([N+](=O)[O-])nn(CC(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O6/c1-4(12)3-9-7(11(15)16)5(17-2)6(8-9)10(13)14/h3H2,1-2H3
InChIKeyDGOZFADUDWSJDN-UHFFFAOYSA-N
XLogP0.30
TPSA130.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3,4-dinitro-1-(2-oxopropyl)pyrazole-5-carboxylic acid
CID 171665738
4,5-dibromo-6-nitro-2-(2-oxopropyl)pyridazin-3-one
CID 10546087
1-(2-methyl-4,5-dinitroimidazol-1-yl)propan-2-one
CID 25270634
1-[3-nitro-5-[5-nitro-2-(2-oxopropyl)-1,2,4-triazol-3-yl]-1,2,4-triazol-1-yl]propan-2-one
CID 3335365
5-nitro-2-(2-oxopropyl)-4H-1,2,4-triazol-3-one
CID 135417372
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
5-methoxy-3-(2-oxopropyl)-1,3,4-thiadiazol-2-one
CID 19350724
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
2-(5-methyl-3,4-dinitropyrazol-1-yl)acetamide
CID 171981638
1-[(4-amino-3,5-dinitropyrazol-1-yl)methoxymethyl]-3,5-dinitropyrazol-4-amine
CID 122380424
2-(4,5-dinitroimidazol-1-yl)acetate
CID 7066809
2-(4,5-dichloro-3-nitro-6-oxopyridazin-1-yl)acetic acid
CID 16785690

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one?
The IUPAC name of 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one (CID 178075036) is 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one?
The canonical SMILES for 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one is COc1c([N+](=O)[O-])nn(CC(C)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one?
The InChIKey is DGOZFADUDWSJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O6/c1-4(12)3-9-7(11(15)16)5(17-2)6(8-9)10(13)14/h3H2,1-2H3.
What are the key properties of 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one?
1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one has a molecular weight of 244.16 g/mol, XLogP of 0.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3,5-dinitropyrazol-1-yl)propan-2-one is sourced from PubChem (CID 178075036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).