ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate

C16H17N5O3 — CID 139444570

IUPACethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCC1
InChIInChI=1S/C16H17N5O3/c1-2-24-16(23)11-4-3-5-12(11)18-15(22)13-6-7-14(20-19-13)21-9-8-17-10-21/h6-10H,2-5H2,1H3,(H,18,22)
InChIKeyOCQHEITXXGDTMS-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.39
Rot. Bonds5

About ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate

ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate (PubChem CID 139444570) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate
PubChem CID139444570
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate
SMILESCCOC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCC1
InChIInChI=1S/C16H17N5O3/c1-2-24-16(23)11-4-3-5-12(11)18-15(22)13-6-7-14(20-19-13)21-9-8-17-10-21/h6-10H,2-5H2,1H3,(H,18,22)
InChIKeyOCQHEITXXGDTMS-UHFFFAOYSA-N
XLogP1.39
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate?
The IUPAC name of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate (CID 139444570) is ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate.
What is the SMILES notation for ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate?
The canonical SMILES for ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate is CCOC(=O)C1=C(NC(=O)c2ccc(-n3ccnc3)nn2)CCC1.
What is the InChIKey of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate?
The InChIKey is OCQHEITXXGDTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-2-24-16(23)11-4-3-5-12(11)18-15(22)13-6-7-14(20-19-13)21-9-8-17-10-21/h6-10H,2-5H2,1H3,(H,18,22).
What are the key properties of ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate?
ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate has a molecular weight of 327.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]cyclopentene-1-carboxylate is sourced from PubChem (CID 139444570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).