3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide

C15H19BrN4O — CID 119107005

IUPAC3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide
SMILESCn1cc(CNCCCNC(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C15H19BrN4O/c1-20-11-12(10-19-20)9-17-6-3-7-18-15(21)13-4-2-5-14(16)8-13/h2,4-5,8,10-11,17H,3,6-7,9H2,1H3,(H,18,21)
InChIKeyPDAPASKJEYTZMC-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.09
Rot. Bonds7

About 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide

3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide (PubChem CID 119107005) has the molecular formula C15H19BrN4O and a molecular weight of 351.25 g/mol. Its IUPAC name is 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide
PubChem CID119107005
Molecular FormulaC15H19BrN4O
Molecular Weight351.25 g/mol
Exact Mass350.07
IUPAC Name3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide
SMILESCn1cc(CNCCCNC(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C15H19BrN4O/c1-20-11-12(10-19-20)9-17-6-3-7-18-15(21)13-4-2-5-14(16)8-13/h2,4-5,8,10-11,17H,3,6-7,9H2,1H3,(H,18,21)
InChIKeyPDAPASKJEYTZMC-UHFFFAOYSA-N
XLogP2.09
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 52869461
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
3-bromo-N-dodecylbenzamide
CID 603918
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292346
1-(3-bromophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-one
CID 62613793
3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78982638
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide (CID 119107005) is 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide is Cn1cc(CNCCCNC(=O)c2cccc(Br)c2)cn1.
What is the InChIKey of 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide?
The InChIKey is PDAPASKJEYTZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4O/c1-20-11-12(10-19-20)9-17-6-3-7-18-15(21)13-4-2-5-14(16)8-13/h2,4-5,8,10-11,17H,3,6-7,9H2,1H3,(H,18,21).
What are the key properties of 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide?
3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide has a molecular weight of 351.25 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide is sourced from PubChem (CID 119107005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).