4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

C21H21BrN4O2 — CID 91888184

IUPAC4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(Br)cc4)C3)n[nH]2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-28-18-8-4-14(5-9-18)19-12-20(25-24-19)26-11-10-17(13-26)23-21(27)15-2-6-16(22)7-3-15/h2-9,12,17H,10-11,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyXULJLSCADLTNQQ-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.86
Rot. Bonds5

About 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide

4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 91888184) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID91888184
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(Br)cc4)C3)n[nH]2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-28-18-8-4-14(5-9-18)19-12-20(25-24-19)26-11-10-17(13-26)23-21(27)15-2-6-16(22)7-3-15/h2-9,12,17H,10-11,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyXULJLSCADLTNQQ-UHFFFAOYSA-N
XLogP3.86
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91914563
3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741798
N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741494
4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99744827
3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741777
4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide
CID 99741786
N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 91888188
4-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528146
4-methoxy-N-[1-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
CID 53181016
3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741492
N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-3,5-dimethylbenzamide
CID 99741436
3-methoxy-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528323

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 91888184) is 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is COc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(Br)cc4)C3)n[nH]2)cc1.
What is the InChIKey of 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is XULJLSCADLTNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-28-18-8-4-14(5-9-18)19-12-20(25-24-19)26-11-10-17(13-26)23-21(27)15-2-6-16(22)7-3-15/h2-9,12,17H,10-11,13H2,1H3,(H,23,27)(H,24,25).
What are the key properties of 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 441.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91888184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).