4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide

C23H25BrN4O2 — CID 55769248

IUPAC4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)CCNC(=O)c3ccc(Br)cc3)c2)n1
InChIInChI=1S/C23H25BrN4O2/c1-16-12-17(2)28(27-16)15-19-5-3-4-18(13-19)14-26-22(29)10-11-25-23(30)20-6-8-21(24)9-7-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyPLVFYOPQCIDQGP-UHFFFAOYSA-N
MW469.38 g/mol
LogP3.75
Rot. Bonds8

About 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide

4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide (PubChem CID 55769248) has the molecular formula C23H25BrN4O2 and a molecular weight of 469.38 g/mol. Its IUPAC name is 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
PubChem CID55769248
Molecular FormulaC23H25BrN4O2
Molecular Weight469.38 g/mol
Exact Mass468.12
IUPAC Name4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide
SMILESCc1cc(C)n(Cc2cccc(CNC(=O)CCNC(=O)c3ccc(Br)cc3)c2)n1
InChIInChI=1S/C23H25BrN4O2/c1-16-12-17(2)28(27-16)15-19-5-3-4-18(13-19)14-26-22(29)10-11-25-23(30)20-6-8-21(24)9-7-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,30)(H,26,29)
InChIKeyPLVFYOPQCIDQGP-UHFFFAOYSA-N
XLogP3.75
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-anilino-3-oxopropyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 131903962
3-(3-bromo-4-methoxyphenyl)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
CID 55769053
N-(4-bromophenyl)-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 94872709
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CID 55961180
4-bromo-N-[3-[[3-(cyanomethoxy)phenyl]methylamino]-3-oxopropyl]benzamide
CID 86946585
4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3-methylphenyl)propyl]benzamide
CID 100585287
4-bromo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]benzamide
CID 8852438
N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]-2-morpholin-4-ylacetamide
CID 75499508
4-bromo-N-[2-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoylamino]ethyl]benzamide
CID 55924073
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292552
4-bromo-N-[3-[(6-methoxynaphthalen-2-yl)methylamino]-3-oxopropyl]benzamide
CID 41286081
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide (CID 55769248) is 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide is Cc1cc(C)n(Cc2cccc(CNC(=O)CCNC(=O)c3ccc(Br)cc3)c2)n1.
What is the InChIKey of 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide?
The InChIKey is PLVFYOPQCIDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN4O2/c1-16-12-17(2)28(27-16)15-19-5-3-4-18(13-19)14-26-22(29)10-11-25-23(30)20-6-8-21(24)9-7-20/h3-9,12-13H,10-11,14-15H2,1-2H3,(H,25,30)(H,26,29).
What are the key properties of 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide?
4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide has a molecular weight of 469.38 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55769248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).