ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate

C11H9BrN4O3 — CID 91142476

IUPACethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(Br)nn2C=O)nc1
InChIInChI=1S/C11H9BrN4O3/c1-2-19-11(18)7-4-13-10(14-5-7)8-3-9(12)15-16(8)6-17/h3-6H,2H2,1H3
InChIKeyYCJHDCDWVXWJPH-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.32
Rot. Bonds4

About ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate

ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate (PubChem CID 91142476) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate
PubChem CID91142476
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Nameethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(Br)nn2C=O)nc1
InChIInChI=1S/C11H9BrN4O3/c1-2-19-11(18)7-4-13-10(14-5-7)8-3-9(12)15-16(8)6-17/h3-6H,2H2,1H3
InChIKeyYCJHDCDWVXWJPH-UHFFFAOYSA-N
XLogP1.32
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-bromo-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxylate
CID 162358895
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 2-(4-formylpiperidin-1-yl)pyrimidine-5-carboxylate
CID 59556290
ethyl 5-(aminomethyl)-6-methylpyridine-3-carboxylate
CID 118366162
ethyl 3-bromo-8-methylimidazo[1,2-a]pyridine-6-carboxylate
CID 123406493
ethyl 3-bromo-2-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 131389867
ethyl 5-hydroxy-6-methylpyridine-3-carboxylate
CID 15619972
methyl 6-(5-ethoxycarbonyl-2-pyridinyl)pyridazine-3-carboxylate
CID 122554528
ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
CID 71742725
ethyl 5-bromo-6-(dimethylaminomethylideneamino)pyridine-3-carboxylate
CID 131749966
ethyl 2,5-dibromopyridine-3-carboxylate
CID 46311328
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
CID 174521887

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate (CID 91142476) is ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(Br)nn2C=O)nc1.
What is the InChIKey of ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate?
The InChIKey is YCJHDCDWVXWJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c1-2-19-11(18)7-4-13-10(14-5-7)8-3-9(12)15-16(8)6-17/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate?
ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate has a molecular weight of 325.12 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-1-formylpyrazol-5-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 91142476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).