2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile

C17H14BrClN4O — CID 132584230

IUPAC2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile
SMILESCc1nn(C(=O)CC(c2ccccc2Br)C(C#N)C#N)c(C)c1Cl
InChIInChI=1S/C17H14BrClN4O/c1-10-17(19)11(2)23(22-10)16(24)7-14(12(8-20)9-21)13-5-3-4-6-15(13)18/h3-6,12,14H,7H2,1-2H3
InChIKeySRUYZCUOOFSLLL-UHFFFAOYSA-N
MW405.68 g/mol
LogP4.39
Rot. Bonds4

About 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile

2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile (PubChem CID 132584230) has the molecular formula C17H14BrClN4O and a molecular weight of 405.68 g/mol. Its IUPAC name is 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile
PubChem CID132584230
Molecular FormulaC17H14BrClN4O
Molecular Weight405.68 g/mol
Exact Mass404.00
IUPAC Name2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile
SMILESCc1nn(C(=O)CC(c2ccccc2Br)C(C#N)C#N)c(C)c1Cl
InChIInChI=1S/C17H14BrClN4O/c1-10-17(19)11(2)23(22-10)16(24)7-14(12(8-20)9-21)13-5-3-4-6-15(13)18/h3-6,12,14H,7H2,1-2H3
InChIKeySRUYZCUOOFSLLL-UHFFFAOYSA-N
XLogP4.39
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.68
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile?
The IUPAC name of 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile (CID 132584230) is 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile.
What is the SMILES notation for 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile?
The canonical SMILES for 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile is Cc1nn(C(=O)CC(c2ccccc2Br)C(C#N)C#N)c(C)c1Cl.
What is the InChIKey of 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile?
The InChIKey is SRUYZCUOOFSLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O/c1-10-17(19)11(2)23(22-10)16(24)7-14(12(8-20)9-21)13-5-3-4-6-15(13)18/h3-6,12,14H,7H2,1-2H3.
What are the key properties of 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile?
2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile has a molecular weight of 405.68 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromophenyl)-3-(4-chloro-3,5-dimethylpyrazol-1-yl)-3-oxopropyl]propanedinitrile is sourced from PubChem (CID 132584230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).