2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile

C16H15BrN4O — CID 5199439

IUPAC2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCCc1[nH][nH]c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C16H15BrN4O/c1-2-3-13-15(16(22)21-20-13)14(11(8-18)9-19)10-4-6-12(17)7-5-10/h4-7,11,14H,2-3H2,1H3,(H2,20,21,22)
InChIKeyKYSCHESGFLCCBN-UHFFFAOYSA-N
MW359.23 g/mol
LogP3.21
Rot. Bonds5

About 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile

2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 5199439) has the molecular formula C16H15BrN4O and a molecular weight of 359.23 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID5199439
Molecular FormulaC16H15BrN4O
Molecular Weight359.23 g/mol
Exact Mass358.04
IUPAC Name2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCCCc1[nH][nH]c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C16H15BrN4O/c1-2-3-13-15(16(22)21-20-13)14(11(8-18)9-19)10-4-6-12(17)7-5-10/h4-7,11,14H,2-3H2,1H3,(H2,20,21,22)
InChIKeyKYSCHESGFLCCBN-UHFFFAOYSA-N
XLogP3.21
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.23
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-Hydroxy-3-propyl-1H-pyrazol-4-yl)-phenyl-methyl]-malononitrile
CID 649523
4,4'-((4-Bromophenyl)methylene)bis(3-methyl-1h-pyrazol-5-ol)
CID 2912802
4-(4-Bromobenzyl)-5-trifluoromethyl-1,2-dihydro-3H-pyrazol-3-one
CID 10805692
4-[(4-Bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one;hydrochloride
CID 23724286
4-[(2-Bromo-5-fluorophenyl)methyl]-5-propyl-1,2-dihydropyrazol-3-one
CID 172438380
[(4-ethylphenyl)(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]propanedinitrile
CID 3156261
[(3-hydroxy-5-methyl-1H-pyrazol-4-yl)(phenyl)methyl]propanedinitrile
CID 3576117
4-(4-Bromophenyl)-6-(4-fluorophenyl)-1,2,4,5-tetrahydroindazol-3-one
CID 73349226
[(5-hydroxy-3-methyl-1H-pyrazol-4-yl)(2-methylphenyl)methyl]propanedinitrile
CID 2839335
[(2-Fluorophenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicarbonit rile
CID 2839404
[(4-Fluorophenyl)(3-hydroxy-5-methylpyrazol-4-yl)methyl]methane-1,1-dicarbonit rile
CID 5338384
4-[(4-Bromo-2-fluorophenyl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 58836581

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 5199439) is 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is CCCc1[nH][nH]c(=O)c1C(c1ccc(Br)cc1)C(C#N)C#N.
What is the InChIKey of 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is KYSCHESGFLCCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O/c1-2-3-13-15(16(22)21-20-13)14(11(8-18)9-19)10-4-6-12(17)7-5-10/h4-7,11,14H,2-3H2,1H3,(H2,20,21,22).
What are the key properties of 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 359.23 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-(3-oxo-5-propyl-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 5199439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).