dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate

C16H17N3O5 — CID 4586729

IUPACdimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCCn1cc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cn1
InChIInChI=1S/C16H17N3O5/c1-4-19-9-11(8-17-19)14(20)18-13-7-10(15(21)23-2)5-6-12(13)16(22)24-3/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyOTWUVFIBTKXMBP-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.73
Rot. Bonds5

About dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate

dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate (PubChem CID 4586729) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate
PubChem CID4586729
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Namedimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate
SMILESCCn1cc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cn1
InChIInChI=1S/C16H17N3O5/c1-4-19-9-11(8-17-19)14(20)18-13-7-10(15(21)23-2)5-6-12(13)16(22)24-3/h5-9H,4H2,1-3H3,(H,18,20)
InChIKeyOTWUVFIBTKXMBP-UHFFFAOYSA-N
XLogP1.73
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate (CID 4586729) is dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate is CCn1cc(C(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)cn1.
What is the InChIKey of dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate?
The InChIKey is OTWUVFIBTKXMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-4-19-9-11(8-17-19)14(20)18-13-7-10(15(21)23-2)5-6-12(13)16(22)24-3/h5-9H,4H2,1-3H3,(H,18,20).
What are the key properties of dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate?
dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate has a molecular weight of 331.33 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-ethylpyrazole-4-carbonyl)amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 4586729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).