N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide

C22H17BrN4O2 — CID 57281182

IUPACN-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide
SMILESCC(Br)C(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccccc4)cnn23)c1
InChIInChI=1S/C22H17BrN4O2/c1-14(23)22(29)26-17-9-5-8-16(12-17)19-10-11-24-21-18(13-25-27(19)21)20(28)15-6-3-2-4-7-15/h2-14H,1H3,(H,26,29)
InChIKeyLRSXPOQHFBXDEZ-UHFFFAOYSA-N
MW449.31 g/mol
LogP4.35
Rot. Bonds5

About N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide

N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide (PubChem CID 57281182) has the molecular formula C22H17BrN4O2 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide.

Molecular Properties

Compound NameN-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide
PubChem CID57281182
Molecular FormulaC22H17BrN4O2
Molecular Weight449.31 g/mol
Exact Mass448.05
IUPAC NameN-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide
SMILESCC(Br)C(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccccc4)cnn23)c1
InChIInChI=1S/C22H17BrN4O2/c1-14(23)22(29)26-17-9-5-8-16(12-17)19-10-11-24-21-18(13-25-27(19)21)20(28)15-6-3-2-4-7-15/h2-14H,1H3,(H,26,29)
InChIKeyLRSXPOQHFBXDEZ-UHFFFAOYSA-N
XLogP4.35
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 55665722
N-[4-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide
CID 13476013
methyl N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-methylcarbamate
CID 11303712
N-[4-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]propanamide
CID 13476016
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylacetamide
CID 13476003
3-methyl-N-[3-[3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11525142
N-[2-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]ethyl]propanamide
CID 57280102
3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11281152
7-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 24969569
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylethanesulfonamide
CID 11618929
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-N-ethylmethanesulfonamide
CID 11618626
N-[3-[3-(pyridine-4-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]but-3-yne-1-sulfonamide
CID 123841476

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide?
The IUPAC name of N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide (CID 57281182) is N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide.
What is the SMILES notation for N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide?
The canonical SMILES for N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide is CC(Br)C(=O)Nc1cccc(-c2ccnc3c(C(=O)c4ccccc4)cnn23)c1.
What is the InChIKey of N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide?
The InChIKey is LRSXPOQHFBXDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4O2/c1-14(23)22(29)26-17-9-5-8-16(12-17)19-10-11-24-21-18(13-25-27(19)21)20(28)15-6-3-2-4-7-15/h2-14H,1H3,(H,26,29).
What are the key properties of N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide?
N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide has a molecular weight of 449.31 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-benzoylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-2-bromopropanamide is sourced from PubChem (CID 57281182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).