2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide

C16H18BrN3O2 — CID 129354375

IUPAC2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(C[C@H]2CCCCO2)c1)c1ccccc1Br
InChIInChI=1S/C16H18BrN3O2/c17-15-7-2-1-6-14(15)16(21)19-12-9-18-20(10-12)11-13-5-3-4-8-22-13/h1-2,6-7,9-10,13H,3-5,8,11H2,(H,19,21)/t13-/m1/s1
InChIKeyGOPMOLTZFGJCOJ-CYBMUJFWSA-N
MW364.24 g/mol
LogP3.47
Rot. Bonds4

About 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide

2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide (PubChem CID 129354375) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
PubChem CID129354375
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(C[C@H]2CCCCO2)c1)c1ccccc1Br
InChIInChI=1S/C16H18BrN3O2/c17-15-7-2-1-6-14(15)16(21)19-12-9-18-20(10-12)11-13-5-3-4-8-22-13/h1-2,6-7,9-10,13H,3-5,8,11H2,(H,19,21)/t13-/m1/s1
InChIKeyGOPMOLTZFGJCOJ-CYBMUJFWSA-N
XLogP3.47
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145129
4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145185
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]indolizine-2-carboxamide
CID 129355829
2-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrazol-4-yl]benzamide
CID 90622570
2,5-dimethyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]furan-3-carboxamide
CID 119099745
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 121145260
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 129354391
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 165126942
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
CID 121016948
4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145194
2-(2-chlorophenyl)-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 121016977
3-(dimethylamino)-N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129356187

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide?
The IUPAC name of 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide (CID 129354375) is 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide is O=C(Nc1cnn(C[C@H]2CCCCO2)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide?
The InChIKey is GOPMOLTZFGJCOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c17-15-7-2-1-6-14(15)16(21)19-12-9-18-20(10-12)11-13-5-3-4-8-22-13/h1-2,6-7,9-10,13H,3-5,8,11H2,(H,19,21)/t13-/m1/s1.
What are the key properties of 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide?
2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide has a molecular weight of 364.24 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 129354375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).