4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide

C20H19BrN4O2 — CID 55612876

IUPAC4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C20H19BrN4O2/c21-17-7-5-16(6-8-17)20(27)22-11-9-19(26)24-18-4-1-3-15(13-18)14-25-12-2-10-23-25/h1-8,10,12-13H,9,11,14H2,(H,22,27)(H,24,26)
InChIKeyOBVYKQHGODAXMA-UHFFFAOYSA-N
MW427.30 g/mol
LogP3.45
Rot. Bonds7

About 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide

4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide (PubChem CID 55612876) has the molecular formula C20H19BrN4O2 and a molecular weight of 427.30 g/mol. Its IUPAC name is 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide
PubChem CID55612876
Molecular FormulaC20H19BrN4O2
Molecular Weight427.30 g/mol
Exact Mass426.07
IUPAC Name4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(Cn2cccn2)c1
InChIInChI=1S/C20H19BrN4O2/c21-17-7-5-16(6-8-17)20(27)22-11-9-19(26)24-18-4-1-3-15(13-18)14-25-12-2-10-23-25/h1-8,10,12-13H,9,11,14H2,(H,22,27)(H,24,26)
InChIKeyOBVYKQHGODAXMA-UHFFFAOYSA-N
XLogP3.45
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromopyrazol-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 19561765
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
4-bromo-N-[3-oxo-3-(3-pyrazol-1-ylpropylamino)propyl]benzamide
CID 37394498
1-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19483026
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39697430
2-(2-methoxyethylamino)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 79272205
1-[(3-hydroxybenzoyl)amino]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 75400123
N-(2-phenylethyl)-3-(pyrazol-1-ylmethyl)benzamide
CID 35764030
3-pyrazol-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 46339350
N-(3-ethylphenyl)-3-pyrazol-1-ylpropanamide
CID 46339322
3-(1-phenylpyrazol-4-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 55610931
2-(4-ethoxyphenoxy)-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 39694973

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide?
The IUPAC name of 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide (CID 55612876) is 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide is O=C(CCNC(=O)c1ccc(Br)cc1)Nc1cccc(Cn2cccn2)c1.
What is the InChIKey of 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide?
The InChIKey is OBVYKQHGODAXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O2/c21-17-7-5-16(6-8-17)20(27)22-11-9-19(26)24-18-4-1-3-15(13-18)14-25-12-2-10-23-25/h1-8,10,12-13H,9,11,14H2,(H,22,27)(H,24,26).
What are the key properties of 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide?
4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide has a molecular weight of 427.30 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-oxo-3-[3-(pyrazol-1-ylmethyl)anilino]propyl]benzamide is sourced from PubChem (CID 55612876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).