(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol

C9H13BrN2O3 — CID 115839299

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
SMILESCn1ncc(Br)c1C(O)C1COCCO1
InChIInChI=1S/C9H13BrN2O3/c1-12-8(6(10)4-11-12)9(13)7-5-14-2-3-15-7/h4,7,9,13H,2-3,5H2,1H3
InChIKeyDOGMFPLKDNECKE-UHFFFAOYSA-N
MW277.12 g/mol
LogP0.63
Rot. Bonds2

About (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol

(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol (PubChem CID 115839299) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
PubChem CID115839299
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
SMILESCn1ncc(Br)c1C(O)C1COCCO1
InChIInChI=1S/C9H13BrN2O3/c1-12-8(6(10)4-11-12)9(13)7-5-14-2-3-15-7/h4,7,9,13H,2-3,5H2,1H3
InChIKeyDOGMFPLKDNECKE-UHFFFAOYSA-N
XLogP0.63
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methanol
CID 115835854
(5-bromo-3-methyltriazol-4-yl)-(1,4-dioxan-2-yl)methanol
CID 106465738
1,4-dioxan-2-yl-(2-methyl-1,2,4-triazol-3-yl)methanol
CID 130530429
(4-chloro-1-ethylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115834933
1,4-dioxan-2-yl-(4-methoxy-1-propylpyrazol-5-yl)methanol
CID 115837776
2-[4-bromo-5-[1,4-dioxan-2-yl(methylamino)methyl]pyrazol-1-yl]-N,N-dimethylethanamine
CID 105041124
1,4-dioxan-2-yl-(1-ethyl-4-methoxypyrazol-5-yl)methanol
CID 115837206
[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]hydrazine
CID 105337280
(4-bromothiophen-3-yl)-(1,4-dioxan-2-yl)methanol
CID 115278605
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
CID 114645036
(4-bromo-1-methylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methanol
CID 114644712
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(1,4-dioxan-2-yl)methyl]ethanamine
CID 105043044

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol (CID 115839299) is (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol is Cn1ncc(Br)c1C(O)C1COCCO1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol?
The InChIKey is DOGMFPLKDNECKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-12-8(6(10)4-11-12)9(13)7-5-14-2-3-15-7/h4,7,9,13H,2-3,5H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol?
(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol has a molecular weight of 277.12 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol is sourced from PubChem (CID 115839299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).