N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide

C13H11BrN4O — CID 168521847

IUPACN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C13H11BrN4O/c14-11-7-16-18(9-11)8-10-1-3-12(4-2-10)17-13(19)5-6-15/h1-4,7,9H,5,8H2,(H,17,19)
InChIKeyRXOOFQHGUBJUHN-UHFFFAOYSA-N
MW319.16 g/mol
LogP2.55
Rot. Bonds4

About N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide

N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide (PubChem CID 168521847) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
PubChem CID168521847
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC NameN-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide
SMILESN#CCC(=O)Nc1ccc(Cn2cc(Br)cn2)cc1
InChIInChI=1S/C13H11BrN4O/c14-11-7-16-18(9-11)8-10-1-3-12(4-2-10)17-13(19)5-6-15/h1-4,7,9H,5,8H2,(H,17,19)
InChIKeyRXOOFQHGUBJUHN-UHFFFAOYSA-N
XLogP2.55
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
methyl 4-[[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]carbamothioylamino]benzoate
CID 5016743
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 3555189
4-[[4-[(4-bromopyrazol-1-yl)methyl]phenyl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498606
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-cyanobenzamide
CID 35277892
2-(4-bromopyrazol-1-yl)-N-(4-phenylphenyl)acetamide
CID 19524588
4-[(4-bromopyrazol-1-yl)methyl]-N-(2-methylpropyl)benzamide
CID 35529421
N-[4-[2-(4-bromopyrazol-1-yl)ethyl]phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119800728
4-[(4-bromopyrazol-1-yl)methyl]-N-(1,2-oxazol-3-yl)benzamide
CID 35323499
N-[4-[(carbamoylamino)methyl]phenyl]-2-cyanoacetamide
CID 168523403
(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977722

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide?
The IUPAC name of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide (CID 168521847) is N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide.
What is the SMILES notation for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide?
The canonical SMILES for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide is N#CCC(=O)Nc1ccc(Cn2cc(Br)cn2)cc1.
What is the InChIKey of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide?
The InChIKey is RXOOFQHGUBJUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O/c14-11-7-16-18(9-11)8-10-1-3-12(4-2-10)17-13(19)5-6-15/h1-4,7,9H,5,8H2,(H,17,19).
What are the key properties of N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide?
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide has a molecular weight of 319.16 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-cyanoacetamide is sourced from PubChem (CID 168521847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).