ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate

C13H14N4O3 — CID 104669954

IUPACethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnnc2)c[nH]c1C
InChIInChI=1S/C13H14N4O3/c1-3-20-13(19)11-8(2)14-7-10(11)17-12(18)9-4-5-15-16-6-9/h4-7,14H,3H2,1-2H3,(H,17,18)
InChIKeyQFISTMAYTDEQSN-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.54
Rot. Bonds4

About ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate

ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate (PubChem CID 104669954) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate
PubChem CID104669954
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Nameethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2ccnnc2)c[nH]c1C
InChIInChI=1S/C13H14N4O3/c1-3-20-13(19)11-8(2)14-7-10(11)17-12(18)9-4-5-15-16-6-9/h4-7,14H,3H2,1-2H3,(H,17,18)
InChIKeyQFISTMAYTDEQSN-UHFFFAOYSA-N
XLogP1.54
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(6-chloropyridine-3-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877268
ethyl 4-[(4-chlorobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877565
ethyl 4-[(4-chloropyridine-2-carbonyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82877985
ethyl 4,5-dimethyl-2-(pyridazine-4-carbonylamino)thiophene-3-carboxylate
CID 115777763
ethyl 2-methyl-4-[(5-methylthiophene-2-carbonyl)amino]-1H-pyrrole-3-carboxylate
CID 82880897
ethyl 4-[(2-bromobenzoyl)amino]-2-methyl-1H-pyrrole-3-carboxylate
CID 82876245
ethyl pyridazine-4-carboxylate;hydron
CID 174586916
ethyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82881459
2-methyl-4-(pyridine-4-carbonylamino)-1H-pyrrole-3-carboxylic acid
CID 82880507
ethyl 2-methyl-4-[[(2R)-oxolane-2-carbonyl]amino]-1H-pyrrole-3-carboxylate
CID 104855956
ethyl 2-methyl-4-(pent-4-ynoylamino)-1H-pyrrole-3-carboxylate
CID 114028551
ethyl 2-methyl-4-[(2-thiophen-2-ylacetyl)amino]-1H-pyrrole-3-carboxylate
CID 82880240

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate (CID 104669954) is ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccnnc2)c[nH]c1C.
What is the InChIKey of ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate?
The InChIKey is QFISTMAYTDEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-3-20-13(19)11-8(2)14-7-10(11)17-12(18)9-4-5-15-16-6-9/h4-7,14H,3H2,1-2H3,(H,17,18).
What are the key properties of ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate?
ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(pyridazine-4-carbonylamino)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 104669954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).