2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline

C14H16BrN3O — CID 169085949

IUPAC2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline
SMILESNc1cc(-c2ccn(C3CCCCO3)n2)ccc1Br
InChIInChI=1S/C14H16BrN3O/c15-11-5-4-10(9-12(11)16)13-6-7-18(17-13)14-3-1-2-8-19-14/h4-7,9,14H,1-3,8,16H2
InChIKeyDVAMKBHEMBVOBF-UHFFFAOYSA-N
MW322.21 g/mol
LogP3.59
Rot. Bonds2

About 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline

2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline (PubChem CID 169085949) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline
PubChem CID169085949
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline
SMILESNc1cc(-c2ccn(C3CCCCO3)n2)ccc1Br
InChIInChI=1S/C14H16BrN3O/c15-11-5-4-10(9-12(11)16)13-6-7-18(17-13)14-3-1-2-8-19-14/h4-7,9,14H,1-3,8,16H2
InChIKeyDVAMKBHEMBVOBF-UHFFFAOYSA-N
XLogP3.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
3-bromo-1-(oxan-2-yl)pyrazol-4-amine
CID 130133317
4-[1-(oxan-2-yl)pyrazol-3-yl]-7-[2-(oxan-2-yl)pyrazol-3-yl]-1,5-naphthyridin-2-amine
CID 154649454
4-bromo-3-(4-fluorophenyl)-1-(oxan-2-yl)pyrazole
CID 169231441
3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
CID 90437226
trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
CID 139468907
5-bromo-4-methyl-2-[(2S)-oxan-2-yl]indazole
CID 97052372
5-bromo-1-(oxan-2-yl)-3-phenylpyrazole
CID 142770509
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 177310331
[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanone
CID 163570904
5-[1-(oxan-2-yl)pyrazol-4-yl]pyridin-2-amine
CID 171770243

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline?
The IUPAC name of 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline (CID 169085949) is 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline.
What is the SMILES notation for 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline?
The canonical SMILES for 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline is Nc1cc(-c2ccn(C3CCCCO3)n2)ccc1Br.
What is the InChIKey of 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline?
The InChIKey is DVAMKBHEMBVOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-11-5-4-10(9-12(11)16)13-6-7-18(17-13)14-3-1-2-8-19-14/h4-7,9,14H,1-3,8,16H2.
What are the key properties of 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline?
2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline has a molecular weight of 322.21 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline is sourced from PubChem (CID 169085949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).