ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C15H15BrN2O3 — CID 72701492

IUPACethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CCN2C1c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15(20)12-9-18-13(19)7-8-17(18)14(12)10-3-5-11(16)6-4-10/h3-6,9,14H,2,7-8H2,1H3
InChIKeySEDHHFNZRVEOMT-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.40
Rot. Bonds3

About ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 72701492) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID72701492
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Nameethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CCN2C1c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2O3/c1-2-21-15(20)12-9-18-13(19)7-8-17(18)14(12)10-3-5-11(16)6-4-10/h3-6,9,14H,2,7-8H2,1H3
InChIKeySEDHHFNZRVEOMT-UHFFFAOYSA-N
XLogP2.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
CID 72701269
ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 6967386
ethyl 2-(4-bromophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359102
diethyl 4-(4-bromophenyl)-1-(4-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 12574229
diethyl 4-(4-bromophenyl)-1-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 71653160
ethyl 2-(4-bromophenyl)-1-(2-chlorophenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 156831096
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
ethyl (2R,5R)-5-(4-bromophenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2056520
ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
ethyl 4-(4-bromoanilino)-1,2,6-tris(4-bromophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 141406180
diethyl (5Z,7E,9S,10S)-10-(4-cyanophenyl)-8-methyl-3-oxo-1,2,9,10-tetrahydropyrazolo[1,2-a]diazocine-7,9-dicarboxylate
CID 139116560

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 72701492) is ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=CN2C(=O)CCN2C1c1ccc(Br)cc1.
What is the InChIKey of ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is SEDHHFNZRVEOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-2-21-15(20)12-9-18-13(19)7-8-17(18)14(12)10-3-5-11(16)6-4-10/h3-6,9,14H,2,7-8H2,1H3.
What are the key properties of ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 351.20 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-bromophenyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 72701492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).