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

C14H16BrN3O — CID 52869461

IUPAC3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
SMILESCn1cc(CCCNC(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C14H16BrN3O/c1-18-10-11(9-17-18)4-3-7-16-14(19)12-5-2-6-13(15)8-12/h2,5-6,8-10H,3-4,7H2,1H3,(H,16,19)
InChIKeyZEKJBEBHPZDZHA-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.55
Rot. Bonds5

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

3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide (PubChem CID 52869461) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
PubChem CID52869461
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
SMILESCn1cc(CCCNC(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C14H16BrN3O/c1-18-10-11(9-17-18)4-3-7-16-14(19)12-5-2-6-13(15)8-12/h2,5-6,8-10H,3-4,7H2,1H3,(H,16,19)
InChIKeyZEKJBEBHPZDZHA-UHFFFAOYSA-N
XLogP2.55
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)methylamino]propyl]benzamide
CID 119107005
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 91770397
6-[3-(1-methylpyrazol-4-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119184013
3-[(Z)-N'-hydroxycarbamimidoyl]-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 78982638
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
3-bromo-N-dodecylbenzamide
CID 603918
4-(2-amino-2-oxoethoxy)-3-methoxy-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 119108564
3-bromo-N-[3-(1-methylbenzimidazol-2-yl)propyl]benzamide
CID 16983297
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
4-hydroxy-3-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 103951812
3-bromo-N-(2-pyrimidin-5-ylethyl)benzamide
CID 91813323

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
The IUPAC name of 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide (CID 52869461) is 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide is Cn1cc(CCCNC(=O)c2cccc(Br)c2)cn1.
What is the InChIKey of 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
The InChIKey is ZEKJBEBHPZDZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-18-10-11(9-17-18)4-3-7-16-14(19)12-5-2-6-13(15)8-12/h2,5-6,8-10H,3-4,7H2,1H3,(H,16,19).
What are the key properties of 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide has a molecular weight of 322.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 52869461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).