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

C21H21BrN4O2 — CID 99741798

IUPAC3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(Br)c4)C3)n[nH]2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-28-18-7-5-14(6-8-18)19-12-20(25-24-19)26-10-9-17(13-26)23-21(27)15-3-2-4-16(22)11-15/h2-8,11-12,17H,9-10,13H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyIMUCVVCSJQELRZ-KRWDZBQOSA-N
MW441.33 g/mol
LogP3.86
Rot. Bonds5

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

3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 99741798) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID99741798
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC Name3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(Br)c4)C3)n[nH]2)cc1
InChIInChI=1S/C21H21BrN4O2/c1-28-18-7-5-14(6-8-18)19-12-20(25-24-19)26-10-9-17(13-26)23-21(27)15-3-2-4-16(22)11-15/h2-8,11-12,17H,9-10,13H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyIMUCVVCSJQELRZ-KRWDZBQOSA-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-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888184
3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741492
3-methoxy-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528323
4-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91914563
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
CID 91888027
N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741494
3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741777
3-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]benzamide
CID 91904828
3-bromo-N-[(3R)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
CID 99740851
N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 91888188
4-methoxy-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2-methylbenzamide
CID 99741786
3-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528481

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 99741798) is 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is COc1ccc(-c2cc(N3CC[C@H](NC(=O)c4cccc(Br)c4)C3)n[nH]2)cc1.
What is the InChIKey of 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is IMUCVVCSJQELRZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-28-18-7-5-14(6-8-18)19-12-20(25-24-19)26-10-9-17(13-26)23-21(27)15-3-2-4-16(22)11-15/h2-8,11-12,17H,9-10,13H2,1H3,(H,23,27)(H,24,25)/t17-/m0/s1.
What are the key properties of 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
3-bromo-N-[(3S)-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 3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99741798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).