N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide

C12H12BrClN4O — CID 54909881

IUPACN-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide
SMILESNc1cc(NC(=O)CCn2cc(Br)cn2)ccc1Cl
InChIInChI=1S/C12H12BrClN4O/c13-8-6-16-18(7-8)4-3-12(19)17-9-1-2-10(14)11(15)5-9/h1-2,5-7H,3-4,15H2,(H,17,19)
InChIKeyAIFXIGIIUMAWMU-UHFFFAOYSA-N
MW343.61 g/mol
LogP2.91
Rot. Bonds4

About N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide

N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide (PubChem CID 54909881) has the molecular formula C12H12BrClN4O and a molecular weight of 343.61 g/mol. Its IUPAC name is N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide
PubChem CID54909881
Molecular FormulaC12H12BrClN4O
Molecular Weight343.61 g/mol
Exact Mass341.99
IUPAC NameN-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide
SMILESNc1cc(NC(=O)CCn2cc(Br)cn2)ccc1Cl
InChIInChI=1S/C12H12BrClN4O/c13-8-6-16-18(7-8)4-3-12(19)17-9-1-2-10(14)11(15)5-9/h1-2,5-7H,3-4,15H2,(H,17,19)
InChIKeyAIFXIGIIUMAWMU-UHFFFAOYSA-N
XLogP2.91
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.61
LogP ≤ 52.91
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

3-(4-bromopyrazol-1-yl)-N-(3,4-dichlorophenyl)propanamide
CID 19561665
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60873846
3-(4-bromopyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19395555
1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
3-(4-bromopyrazol-1-yl)-N-[4-(diethylamino)phenyl]propanamide
CID 19561643
1-[2-(3-amino-4-chloroanilino)-2-oxoethyl]pyrazole-4-carboxamide
CID 64780082
N-(4-amino-2-chlorophenyl)-4-(4-bromopyrazol-1-yl)butanamide
CID 61035006
N-(3-amino-4-chlorophenyl)-3-imidazol-1-ylpropanamide
CID 16791927
N-(3-amino-4-fluorophenyl)-3-(4-methylpyrazol-1-yl)propanamide
CID 60873279
2-(4-bromopyrazol-1-yl)-N-(4-chloro-3-nitrophenyl)acetamide
CID 47350216
3-(4-bromopyrazol-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 19561765
3-(4-bromopyrazol-1-yl)-N-(2-hydroxyphenyl)propanamide
CID 19561636

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide?
The IUPAC name of N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide (CID 54909881) is N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide?
The canonical SMILES for N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide is Nc1cc(NC(=O)CCn2cc(Br)cn2)ccc1Cl.
What is the InChIKey of N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide?
The InChIKey is AIFXIGIIUMAWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4O/c13-8-6-16-18(7-8)4-3-12(19)17-9-1-2-10(14)11(15)5-9/h1-2,5-7H,3-4,15H2,(H,17,19).
What are the key properties of N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide?
N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide has a molecular weight of 343.61 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-chlorophenyl)-3-(4-bromopyrazol-1-yl)propanamide is sourced from PubChem (CID 54909881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).