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

C20H18BrFN4O — CID 91888058

IUPAC4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrFN4O/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)
InChIKeyIUMTVQZRFIVOEV-UHFFFAOYSA-N
MW429.29 g/mol
LogP3.99
Rot. Bonds4

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

4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (PubChem CID 91888058) has the molecular formula C20H18BrFN4O and a molecular weight of 429.29 g/mol. Its IUPAC name is 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
PubChem CID91888058
Molecular FormulaC20H18BrFN4O
Molecular Weight429.29 g/mol
Exact Mass428.06
IUPAC Name4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
SMILESO=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)cc1
InChIInChI=1S/C20H18BrFN4O/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)
InChIKeyIUMTVQZRFIVOEV-UHFFFAOYSA-N
XLogP3.99
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide (CID 91888058) is 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is O=C(NC1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)C1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
The InChIKey is IUMTVQZRFIVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN4O/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).
What are the key properties of 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide?
4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide has a molecular weight of 429.29 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 91888058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).