4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile

C12H13BrN4O — CID 90417723

IUPAC4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1c(C)n(CCBr)c2c(C#N)cnn2c1=O
InChIInChI=1S/C12H13BrN4O/c1-3-10-8(2)16(5-4-13)11-9(6-14)7-15-17(11)12(10)18/h7H,3-5H2,1-2H3
InChIKeyNELGBGBVPHYCEH-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.63
Rot. Bonds3

About 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile

4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90417723) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90417723
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCc1c(C)n(CCBr)c2c(C#N)cnn2c1=O
InChIInChI=1S/C12H13BrN4O/c1-3-10-8(2)16(5-4-13)11-9(6-14)7-15-17(11)12(10)18/h7H,3-5H2,1-2H3
InChIKeyNELGBGBVPHYCEH-UHFFFAOYSA-N
XLogP1.63
TPSA63.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Ethyl-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78425992
4-(2-(Dimethylamino)ethyl)-6-ethyl-5-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 78426132
6-Ethyl-5-oxo-5,7,8,9-tetrahydropyrazolo[1,5-a]pyrrolo[1,2-c]pyrimidine-1-carbonitrile
CID 78426133
3-Cyano-6-ethyl-4-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 78426699
4-Methyl-9-oxo-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline-3-carbonitrile
CID 78428030
3-Cyano-6-ethyl-4-methyl-7-oxo-pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 90419500
3-cyano-6-ethyl-N,4-dimethyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 90419819
6-Ethyl-4-(2-methoxyethyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454585
4-(Cyclopropylmethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454587
6-Ethyl-4-(2-hydroxyethyl)-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454588
4,5-Dimethyl-7-oxo-6-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454589
4,6-Diethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 90454590

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90417723) is 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCc1c(C)n(CCBr)c2c(C#N)cnn2c1=O.
What is the InChIKey of 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NELGBGBVPHYCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-3-10-8(2)16(5-4-13)11-9(6-14)7-15-17(11)12(10)18/h7H,3-5H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile?
4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 309.17 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-6-ethyl-5-methyl-7-oxopyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90417723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).