N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide

C22H22BrN3O3 — CID 55776746

IUPACN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccnn1Cc1cccc(Br)c1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C22H22BrN3O3/c23-18-4-1-3-16(13-18)14-26-21(10-11-24-26)25-22(27)17-6-8-19(9-7-17)29-15-20-5-2-12-28-20/h1,3-4,6-11,13,20H,2,5,12,14-15H2,(H,25,27)
InChIKeyLLYFZXKCOIHZHN-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.50
Rot. Bonds7

About N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide

N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide (PubChem CID 55776746) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide.

Molecular Properties

Compound NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide
PubChem CID55776746
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC NameN-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide
SMILESO=C(Nc1ccnn1Cc1cccc(Br)c1)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C22H22BrN3O3/c23-18-4-1-3-16(13-18)14-26-21(10-11-24-26)25-22(27)17-6-8-19(9-7-17)29-15-20-5-2-12-28-20/h1,3-4,6-11,13,20H,2,5,12,14-15H2,(H,25,27)
InChIKeyLLYFZXKCOIHZHN-UHFFFAOYSA-N
XLogP4.50
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-benzylpyrazol-3-yl)-2-(oxolan-2-ylmethoxy)benzamide
CID 24535045
N-(2,6-dichlorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 54785933
N-(3-hydroxy-2-pyridinyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 24818204
1-[[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55985629
4-(oxolan-2-ylmethoxy)-N-(4-pyrazol-1-ylphenyl)benzamide
CID 86930592
3-bromo-N-(3-bromophenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 17252213
4-(oxolan-2-ylmethoxy)-N-(2,4,5-trichlorophenyl)benzamide
CID 17222277
4-tert-butyl-N-[3-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]phenyl]benzamide
CID 17232441
N-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]pyridine-4-carboxamide
CID 7447165
N-[(3-bromo-5-fluorophenyl)methyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55907648
N-naphthalen-1-yl-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580238
N-(2-chloro-4,6-dimethylphenyl)-4-(oxolan-2-ylmethoxy)benzamide
CID 42908077

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The IUPAC name of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide (CID 55776746) is N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide.
What is the SMILES notation for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The canonical SMILES for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide is O=C(Nc1ccnn1Cc1cccc(Br)c1)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide?
The InChIKey is LLYFZXKCOIHZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c23-18-4-1-3-16(13-18)14-26-21(10-11-24-26)25-22(27)17-6-8-19(9-7-17)29-15-20-5-2-12-28-20/h1,3-4,6-11,13,20H,2,5,12,14-15H2,(H,25,27).
What are the key properties of N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide?
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide has a molecular weight of 456.34 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-4-(oxolan-2-ylmethoxy)benzamide is sourced from PubChem (CID 55776746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).