dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate

C7H7N3O6 — CID 1421248

IUPACdimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1n[nH]c(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O6/c1-15-6(11)3-5(10(13)14)4(9-8-3)7(12)16-2/h1-2H3,(H,8,9)
InChIKeyRRANRLASTUBGSJ-UHFFFAOYSA-N
MW229.15 g/mol
LogP-0.11
Rot. Bonds3

About dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate

dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate (PubChem CID 1421248) has the molecular formula C7H7N3O6 and a molecular weight of 229.15 g/mol. Its IUPAC name is dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
PubChem CID1421248
Molecular FormulaC7H7N3O6
Molecular Weight229.15 g/mol
Exact Mass229.03
IUPAC Namedimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1n[nH]c(C(=O)OC)c1[N+](=O)[O-]
InChIInChI=1S/C7H7N3O6/c1-15-6(11)3-5(10(13)14)4(9-8-3)7(12)16-2/h1-2H3,(H,8,9)
InChIKeyRRANRLASTUBGSJ-UHFFFAOYSA-N
XLogP-0.11
TPSA124.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
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

3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 143050689
4-bromo-5-methoxycarbonyl-1H-pyrazole-3-carboxylic acid
CID 83900307
methyl 7-methoxy-4-nitro-2H-indazole-3-carboxylate
CID 71811115
methyl 5-methyl-4-(4-nitrophenyl)-1H-pyrazole-3-carboxylate
CID 134910083
methyl 5-carbonochloridoyl-1-methyl-4-nitropyrazole-3-carboxylate
CID 10060546
methyl 4-chloro-5-(chloromethyl)-1H-pyrazole-3-carboxylate
CID 82395221
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11381504
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
methyl 3-acetyl-4-triethylgermyl-1H-pyrazole-5-carboxylate
CID 23268467
dimethyl 4-[(4-phenyldiazenylphenyl)diazenyl]-1H-pyrazole-3,5-dicarboxylate
CID 135926885
3-methoxy-4-nitro-N-(3-propan-2-yloxypropyl)-1H-pyrazole-5-carboxamide
CID 19511156

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate (CID 1421248) is dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate is COC(=O)c1n[nH]c(C(=O)OC)c1[N+](=O)[O-].
What is the InChIKey of dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate?
The InChIKey is RRANRLASTUBGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O6/c1-15-6(11)3-5(10(13)14)4(9-8-3)7(12)16-2/h1-2H3,(H,8,9).
What are the key properties of dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate?
dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate has a molecular weight of 229.15 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-nitro-1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 1421248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).