[5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol

C16H17BrN4O2 — CID 176774290

IUPAC[5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2)nn(C2CCC(CO)OC2)c1N
InChIInChI=1S/C16H17BrN4O2/c1-19-15-14(10-2-4-11(17)5-3-10)20-21(16(15)18)12-6-7-13(8-22)23-9-12/h2-5,12-13,22H,6-9,18H2
InChIKeyNLWOUUVYINZXTN-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.16
Rot. Bonds3

About [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol

[5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol (PubChem CID 176774290) has the molecular formula C16H17BrN4O2 and a molecular weight of 377.24 g/mol. Its IUPAC name is [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol.

Molecular Properties

Compound Name[5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol
PubChem CID176774290
Molecular FormulaC16H17BrN4O2
Molecular Weight377.24 g/mol
Exact Mass376.05
IUPAC Name[5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol
SMILES[C-]#[N+]c1c(-c2ccc(Br)cc2)nn(C2CCC(CO)OC2)c1N
InChIInChI=1S/C16H17BrN4O2/c1-19-15-14(10-2-4-11(17)5-3-10)20-21(16(15)18)12-6-7-13(8-22)23-9-12/h2-5,12-13,22H,6-9,18H2
InChIKeyNLWOUUVYINZXTN-UHFFFAOYSA-N
XLogP3.16
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol?
The IUPAC name of [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol (CID 176774290) is [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol.
What is the SMILES notation for [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol?
The canonical SMILES for [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol is [C-]#[N+]c1c(-c2ccc(Br)cc2)nn(C2CCC(CO)OC2)c1N.
What is the InChIKey of [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol?
The InChIKey is NLWOUUVYINZXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O2/c1-19-15-14(10-2-4-11(17)5-3-10)20-21(16(15)18)12-6-7-13(8-22)23-9-12/h2-5,12-13,22H,6-9,18H2.
What are the key properties of [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol?
[5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol has a molecular weight of 377.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-amino-3-(4-bromophenyl)-4-isocyanopyrazol-1-yl]oxan-2-yl]methanol is sourced from PubChem (CID 176774290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).