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

C20H18BrClN4O — CID 99744827

IUPAC4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrClN4O/c21-15-5-1-14(2-6-15)20(27)23-17-9-10-26(12-17)19-11-18(24-25-19)13-3-7-16(22)8-4-13/h1-8,11,17H,9-10,12H2,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyHYEUXIFRTJWLAU-KRWDZBQOSA-N
MW445.75 g/mol
LogP4.50
Rot. Bonds4

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

4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 99744827) has the molecular formula C20H18BrClN4O and a molecular weight of 445.75 g/mol. Its IUPAC name is 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID99744827
Molecular FormulaC20H18BrClN4O
Molecular Weight445.75 g/mol
Exact Mass444.04
IUPAC Name4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrClN4O/c21-15-5-1-14(2-6-15)20(27)23-17-9-10-26(12-17)19-11-18(24-25-19)13-3-7-16(22)8-4-13/h1-8,11,17H,9-10,12H2,(H,23,27)(H,24,25)/t17-/m0/s1
InChIKeyHYEUXIFRTJWLAU-KRWDZBQOSA-N
XLogP4.50
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.75
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741299
4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888184
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-(dimethylamino)benzamide
CID 99741297
4-acetamido-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888039
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide
CID 99741498
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
CID 99741527
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 99741271
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
CID 91888027
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-(dimethylamino)benzamide
CID 99741295
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-cyanobenzamide
CID 99741515
4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741662

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 99744827) is 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is O=C(N[C@H]1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is HYEUXIFRTJWLAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18BrClN4O/c21-15-5-1-14(2-6-15)20(27)23-17-9-10-26(12-17)19-11-18(24-25-19)13-3-7-16(22)8-4-13/h1-8,11,17H,9-10,12H2,(H,23,27)(H,24,25)/t17-/m0/s1.
What are the key properties of 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 445.75 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 99744827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).