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

C14H11BrN4O — CID 682280

IUPAC2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C14H11BrN4O/c1-8-12(14(20)19-18-8)13(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,13H,1H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyWOWOKCXHHKKZKS-CYBMUJFWSA-N
MW331.17 g/mol
LogP2.57
Rot. Bonds3

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

2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (PubChem CID 682280) has the molecular formula C14H11BrN4O and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
PubChem CID682280
Molecular FormulaC14H11BrN4O
Molecular Weight331.17 g/mol
Exact Mass330.01
IUPAC Name2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile
SMILESCc1[nH][nH]c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N
InChIInChI=1S/C14H11BrN4O/c1-8-12(14(20)19-18-8)13(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,13H,1H3,(H2,18,19,20)/t13-/m1/s1
InChIKeyWOWOKCXHHKKZKS-CYBMUJFWSA-N
XLogP2.57
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The IUPAC name of 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile (CID 682280) is 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The canonical SMILES for 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is Cc1[nH][nH]c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N.
What is the InChIKey of 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
The InChIKey is WOWOKCXHHKKZKS-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H11BrN4O/c1-8-12(14(20)19-18-8)13(10(6-16)7-17)9-2-4-11(15)5-3-9/h2-5,10,13H,1H3,(H2,18,19,20)/t13-/m1/s1.
What are the key properties of 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile?
2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile has a molecular weight of 331.17 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-bromophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]propanedinitrile is sourced from PubChem (CID 682280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).