4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione

C20H23Br4N7O2 — CID 165062587

IUPAC4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione
SMILESCC(C)n1nc(CBr)c(Br)c1C#N.Cc1nn(C(C)C)c(C#N)c1Br.O=C1CCC(=O)N1Br
InChIInChI=1S/C8H9Br2N3.C8H10BrN3.C4H4BrNO2/c1-5(2)13-7(4-11)8(10)6(3-9)12-13;1-5(2)12-7(4-10)8(9)6(3)11-12;5-6-3(7)1-2-4(6)8/h5H,3H2,1-2H3;5H,1-3H3;1-2H2
InChIKeyRLFNHUNRMMTCRE-UHFFFAOYSA-N
MW713.07 g/mol
LogP5.84
Rot. Bonds3

About 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione

4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione (PubChem CID 165062587) has the molecular formula C20H23Br4N7O2 and a molecular weight of 713.07 g/mol. Its IUPAC name is 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione
PubChem CID165062587
Molecular FormulaC20H23Br4N7O2
Molecular Weight713.07 g/mol
Exact Mass708.86
IUPAC Name4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione
SMILESCC(C)n1nc(CBr)c(Br)c1C#N.Cc1nn(C(C)C)c(C#N)c1Br.O=C1CCC(=O)N1Br
InChIInChI=1S/C8H9Br2N3.C8H10BrN3.C4H4BrNO2/c1-5(2)13-7(4-11)8(10)6(3-9)12-13;1-5(2)12-7(4-10)8(9)6(3)11-12;5-6-3(7)1-2-4(6)8/h5H,3H2,1-2H3;5H,1-3H3;1-2H2
InChIKeyRLFNHUNRMMTCRE-UHFFFAOYSA-N
XLogP5.84
TPSA120.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.07
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione?
The IUPAC name of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione (CID 165062587) is 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione.
What is the SMILES notation for 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione?
The canonical SMILES for 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione is CC(C)n1nc(CBr)c(Br)c1C#N.Cc1nn(C(C)C)c(C#N)c1Br.O=C1CCC(=O)N1Br.
What is the InChIKey of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione?
The InChIKey is RLFNHUNRMMTCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2N3.C8H10BrN3.C4H4BrNO2/c1-5(2)13-7(4-11)8(10)6(3-9)12-13;1-5(2)12-7(4-10)8(9)6(3)11-12;5-6-3(7)1-2-4(6)8/h5H,3H2,1-2H3;5H,1-3H3;1-2H2.
What are the key properties of 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione?
4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione has a molecular weight of 713.07 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(bromomethyl)-1-propan-2-ylpyrazole-5-carbonitrile;4-bromo-3-methyl-1-propan-2-ylpyrazole-5-carbonitrile;1-bromopyrrolidine-2,5-dione is sourced from PubChem (CID 165062587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).