2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide

C17H20BrN3O3 — CID 121145129

IUPAC2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2cnn(CC3CCCCO3)c2)c1
InChIInChI=1S/C17H20BrN3O3/c1-23-13-5-6-16(18)15(8-13)17(22)20-12-9-19-21(10-12)11-14-4-2-3-7-24-14/h5-6,8-10,14H,2-4,7,11H2,1H3,(H,20,22)
InChIKeyTVTSJIFAGQFAEH-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.48
Rot. Bonds5

About 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide

2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 121145129) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID121145129
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(Br)c(C(=O)Nc2cnn(CC3CCCCO3)c2)c1
InChIInChI=1S/C17H20BrN3O3/c1-23-13-5-6-16(18)15(8-13)17(22)20-12-9-19-21(10-12)11-14-4-2-3-7-24-14/h5-6,8-10,14H,2-4,7,11H2,1H3,(H,20,22)
InChIKeyTVTSJIFAGQFAEH-UHFFFAOYSA-N
XLogP3.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129354375
2,5-dimethyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]furan-3-carboxamide
CID 119099745
3-(3-methoxyphenyl)-1-methyl-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]pyrazole-5-carboxamide
CID 129355197
3,4,5-trimethoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145179
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 129356006
2-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]acetamide
CID 121145156
3-methoxy-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 136524086
4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145185
3-fluoro-4-methoxy-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 86999899
1-(3-methoxyphenyl)-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-5-oxopyrrolidine-3-carboxamide
CID 121145243
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]urea
CID 136527849
2-(4-chlorophenoxy)-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 121145209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide (CID 121145129) is 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide is COc1ccc(Br)c(C(=O)Nc2cnn(CC3CCCCO3)c2)c1.
What is the InChIKey of 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is TVTSJIFAGQFAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-23-13-5-6-16(18)15(8-13)17(22)20-12-9-19-21(10-12)11-14-4-2-3-7-24-14/h5-6,8-10,14H,2-4,7,11H2,1H3,(H,20,22).
What are the key properties of 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 394.27 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 121145129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).