N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

C21H17BrClN5O2 — CID 55452219

IUPACN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccnn1Cc1ccccc1Br
InChIInChI=1S/C21H17BrClN5O2/c22-17-4-2-1-3-15(17)13-28-18(11-12-24-28)25-19(29)9-10-20-26-21(27-30-20)14-5-7-16(23)8-6-14/h1-8,11-12H,9-10,13H2,(H,25,29)
InChIKeyNMJIQUDSCHVATM-UHFFFAOYSA-N
MW486.76 g/mol
LogP4.97
Rot. Bonds7

About N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 55452219) has the molecular formula C21H17BrClN5O2 and a molecular weight of 486.76 g/mol. Its IUPAC name is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID55452219
Molecular FormulaC21H17BrClN5O2
Molecular Weight486.76 g/mol
Exact Mass485.03
IUPAC NameN-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccnn1Cc1ccccc1Br
InChIInChI=1S/C21H17BrClN5O2/c22-17-4-2-1-3-15(17)13-28-18(11-12-24-28)25-19(29)9-10-20-26-21(27-30-20)14-5-7-16(23)8-6-14/h1-8,11-12H,9-10,13H2,(H,25,29)
InChIKeyNMJIQUDSCHVATM-UHFFFAOYSA-N
XLogP4.97
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.76
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-chlorobenzamide
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N-(4-chlorophenyl)-3-[3-(4-phenylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
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4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-phenylbutanamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide (CID 55452219) is N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is O=C(CCc1nc(-c2ccc(Cl)cc2)no1)Nc1ccnn1Cc1ccccc1Br.
What is the InChIKey of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is NMJIQUDSCHVATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN5O2/c22-17-4-2-1-3-15(17)13-28-18(11-12-24-28)25-19(29)9-10-20-26-21(27-30-20)14-5-7-16(23)8-6-14/h1-8,11-12H,9-10,13H2,(H,25,29).
What are the key properties of N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide?
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 486.76 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 55452219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).