methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate

C8H9N3O5 — CID 171665699

IUPACmethyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O5/c1-5(12)3-10-4-6(11(14)15)7(9-10)8(13)16-2/h4H,3H2,1-2H3
InChIKeyJTQKAVVWQZQWJU-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.17
Rot. Bonds4

About methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate

methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate (PubChem CID 171665699) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
PubChem CID171665699
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Namemethyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N3O5/c1-5(12)3-10-4-6(11(14)15)7(9-10)8(13)16-2/h4H,3H2,1-2H3
InChIKeyJTQKAVVWQZQWJU-UHFFFAOYSA-N
XLogP0.17
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.17
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

methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
methyl 1-[(E)-4-bromobut-2-enyl]-4-nitropyrazole-3-carboxylate
CID 171561475
methyl 1-[(4-methylpyrazol-1-yl)methyl]-4-nitropyrazole-3-carboxylate
CID 50896784
methyl 1-tert-butyl-4-nitropyrazole-3-carboxylate
CID 122515356
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
1-(4-chloro-3-nitropyrazol-1-yl)propan-2-one
CID 19620827
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
1-[2-(butylamino)-2-oxoethyl]-4-nitropyrazole-3-carboxylic acid
CID 107345751
2-(3-methoxy-4-nitropyrazol-1-yl)-N-propan-2-ylacetamide
CID 19516269
3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
CID 130657515
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
methyl 1-methyl-4-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]pyrazole-5-carboxylate
CID 19585111

Frequently Asked Questions

What is the IUPAC name of methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate (CID 171665699) is methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate is COC(=O)c1nn(CC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate?
The InChIKey is JTQKAVVWQZQWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-5(12)3-10-4-6(11(14)15)7(9-10)8(13)16-2/h4H,3H2,1-2H3.
What are the key properties of methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate?
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate has a molecular weight of 227.18 g/mol, XLogP of 0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate is sourced from PubChem (CID 171665699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).