N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide

C13H14BrClN4O — CID 61035006

IUPACN-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide
SMILESNc1ccc(NC(=O)CCCn2cc(Br)cn2)c(Cl)c1
InChIInChI=1S/C13H14BrClN4O/c14-9-7-17-19(8-9)5-1-2-13(20)18-12-4-3-10(16)6-11(12)15/h3-4,6-8H,1-2,5,16H2,(H,18,20)
InChIKeyHPJFPUYSSDUZCS-UHFFFAOYSA-N
MW357.64 g/mol
LogP3.30
Rot. Bonds5

About N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide

N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide (PubChem CID 61035006) has the molecular formula C13H14BrClN4O and a molecular weight of 357.64 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide
PubChem CID61035006
Molecular FormulaC13H14BrClN4O
Molecular Weight357.64 g/mol
Exact Mass356.00
IUPAC NameN-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide
SMILESNc1ccc(NC(=O)CCCn2cc(Br)cn2)c(Cl)c1
InChIInChI=1S/C13H14BrClN4O/c14-9-7-17-19(8-9)5-1-2-13(20)18-12-4-3-10(16)6-11(12)15/h3-4,6-8H,1-2,5,16H2,(H,18,20)
InChIKeyHPJFPUYSSDUZCS-UHFFFAOYSA-N
XLogP3.30
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.64
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(5-amino-2-methoxyphenyl)-4-(4-bromopyrazol-1-yl)butanamide
CID 61035267
N-(4-amino-2-methoxyphenyl)-3-(4-bromopyrazol-1-yl)propanamide
CID 61034761
N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide
CID 54909881
N-(4-amino-2-chlorophenyl)-4-pyrrolidin-1-ylbutanamide
CID 16778868
3-(4-bromopyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561665
3-(4-bromopyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19561636
N-(4-amino-2-chlorophenyl)-4-(4-methyl-2-oxo-1,3-thiazol-3-yl)butanamide
CID 43287032
N-(4-aminophenyl)-4-(4-methylpyrazol-1-yl)butanamide
CID 60871928
N-(4-amino-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)sulfanylacetamide
CID 61384636
3-(4-bromopyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19395555
N-(4-amino-2-chlorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
CID 61245206
N-(4-amino-2-chlorophenyl)-4-methylpentanamide
CID 28776887

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide (CID 61035006) is N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide is Nc1ccc(NC(=O)CCCn2cc(Br)cn2)c(Cl)c1.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide?
The InChIKey is HPJFPUYSSDUZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4O/c14-9-7-17-19(8-9)5-1-2-13(20)18-12-4-3-10(16)6-11(12)15/h3-4,6-8H,1-2,5,16H2,(H,18,20).
What are the key properties of N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide?
N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide has a molecular weight of 357.64 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide is sourced from PubChem (CID 61035006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).