dimethyl 1H-pyrazole-3,5-dicarboxylate

C7H8N2O4 — CID 1484491

IUPACdimethyl 1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9)
InChIKeySIPQVJNEQSWAOK-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.02
Rot. Bonds2

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

dimethyl 1H-pyrazole-3,5-dicarboxylate (PubChem CID 1484491) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is dimethyl 1H-pyrazole-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1H-pyrazole-3,5-dicarboxylate
PubChem CID1484491
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Namedimethyl 1H-pyrazole-3,5-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)[nH]n1
InChIInChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9)
InChIKeySIPQVJNEQSWAOK-UHFFFAOYSA-N
XLogP-0.02
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1H-pyrazole-3,5-dicarboxylate?
The IUPAC name of dimethyl 1H-pyrazole-3,5-dicarboxylate (CID 1484491) is dimethyl 1H-pyrazole-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1H-pyrazole-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1H-pyrazole-3,5-dicarboxylate is COC(=O)c1cc(C(=O)OC)[nH]n1.
What is the InChIKey of dimethyl 1H-pyrazole-3,5-dicarboxylate?
The InChIKey is SIPQVJNEQSWAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8-4)7(11)13-2/h3H,1-2H3,(H,8,9).
What are the key properties of dimethyl 1H-pyrazole-3,5-dicarboxylate?
dimethyl 1H-pyrazole-3,5-dicarboxylate has a molecular weight of 184.15 g/mol, XLogP of -0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1H-pyrazole-3,5-dicarboxylate is sourced from PubChem (CID 1484491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).