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

C16H18BrN3O2 — CID 90622120

IUPAC4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O2/c17-14-3-1-13(2-4-14)16(21)19-15-9-18-20(11-15)10-12-5-7-22-8-6-12/h1-4,9,11-12H,5-8,10H2,(H,19,21)
InChIKeyYDGHYTDQYDVPDP-UHFFFAOYSA-N
MW364.24 g/mol
LogP3.32
Rot. Bonds4

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

4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 90622120) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID90622120
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCOCC2)c1)c1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O2/c17-14-3-1-13(2-4-14)16(21)19-15-9-18-20(11-15)10-12-5-7-22-8-6-12/h1-4,9,11-12H,5-8,10H2,(H,19,21)
InChIKeyYDGHYTDQYDVPDP-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 95749420
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-4-phenylbenzamide
CID 90622137
4-bromo-N-[1-(oxan-4-yl)pyrazol-4-yl]benzamide
CID 90597657
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622132
2-ethyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]butanamide
CID 90622077
N-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 95749448
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 95749180
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
CID 90622375
N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-2-(trifluoromethoxy)benzamide
CID 90622320
3-(4-fluorophenyl)-1-methyl-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 90622240
2-(2,5-dioxopyrrolidin-1-yl)-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]acetamide
CID 90622210

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide (CID 90622120) is 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is YDGHYTDQYDVPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c17-14-3-1-13(2-4-14)16(21)19-15-9-18-20(11-15)10-12-5-7-22-8-6-12/h1-4,9,11-12H,5-8,10H2,(H,19,21).
What are the key properties of 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide?
4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 364.24 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 90622120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).