N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C20H18BrFN4O3S — CID 55764487

IUPACN-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1-n1cc(Br)cn1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H18BrFN4O3S/c21-15-12-23-26(13-15)18-6-2-1-5-17(18)24-20(27)14-7-8-16(22)19(11-14)30(28,29)25-9-3-4-10-25/h1-2,5-8,11-13H,3-4,9-10H2,(H,24,27)
InChIKeyVTHIMZMRSHWLFV-UHFFFAOYSA-N
MW493.36 g/mol
LogP3.81
Rot. Bonds5

About N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55764487) has the molecular formula C20H18BrFN4O3S and a molecular weight of 493.36 g/mol. Its IUPAC name is N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55764487
Molecular FormulaC20H18BrFN4O3S
Molecular Weight493.36 g/mol
Exact Mass492.03
IUPAC NameN-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccccc1-n1cc(Br)cn1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H18BrFN4O3S/c21-15-12-23-26(13-15)18-6-2-1-5-17(18)24-20(27)14-7-8-16(22)19(11-14)30(28,29)25-9-3-4-10-25/h1-2,5-8,11-13H,3-4,9-10H2,(H,24,27)
InChIKeyVTHIMZMRSHWLFV-UHFFFAOYSA-N
XLogP3.81
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55764487) is N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(Nc1ccccc1-n1cc(Br)cn1)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is VTHIMZMRSHWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O3S/c21-15-12-23-26(13-15)18-6-2-1-5-17(18)24-20(27)14-7-8-16(22)19(11-14)30(28,29)25-9-3-4-10-25/h1-2,5-8,11-13H,3-4,9-10H2,(H,24,27).
What are the key properties of N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 493.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromopyrazol-1-yl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55764487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).