(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol

C9H13BrN2OS — CID 114645036

IUPAC(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
SMILESCn1ncc(Br)c1C(O)C1CCCS1
InChIInChI=1S/C9H13BrN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7,9,13H,2-4H2,1H3
InChIKeyIDHYXBVLGBDVRA-UHFFFAOYSA-N
MW277.19 g/mol
LogP2.11
Rot. Bonds2

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

(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol (PubChem CID 114645036) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
PubChem CID114645036
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol
SMILESCn1ncc(Br)c1C(O)C1CCCS1
InChIInChI=1S/C9H13BrN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7,9,13H,2-4H2,1H3
InChIKeyIDHYXBVLGBDVRA-UHFFFAOYSA-N
XLogP2.11
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-methylpyrazol-5-yl)-(thian-2-yl)methanol
CID 114645048
N-[(4-bromo-1-methylpyrazol-5-yl)-(thian-2-yl)methyl]ethanamine
CID 114658946
(4-bromo-1-methylpyrazol-5-yl)-cyclohex-3-en-1-ylmethanol
CID 114635530
N-[(4-bromo-1-propylpyrazol-5-yl)-(thiolan-2-yl)methyl]ethanamine
CID 114658889
(4-bromo-1-methylpyrazol-5-yl)-cyclohexylmethanamine
CID 114646840
[(4-bromo-1-propan-2-ylpyrazol-5-yl)-(thiolan-2-yl)methyl]hydrazine
CID 105255309
(1-propylpyrazol-4-yl)-(thiolan-2-yl)methanol
CID 80621601
(4-bromo-1-methylpyrazol-5-yl)-(1,4-dimethylpiperazin-2-yl)methanol
CID 114644712
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanone
CID 114641811
(4-bromo-1-methylpyrazol-5-yl)-(1,4-dioxan-2-yl)methanol
CID 115839299
(1-methylpyrazol-3-yl)-(thiolan-2-yl)methanol
CID 103130677
2-amino-1-(4-bromo-1-methylpyrazol-5-yl)-2-methylpropan-1-ol
CID 130586355

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol?
The IUPAC name of (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol (CID 114645036) is (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol.
What is the SMILES notation for (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol?
The canonical SMILES for (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol is Cn1ncc(Br)c1C(O)C1CCCS1.
What is the InChIKey of (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol?
The InChIKey is IDHYXBVLGBDVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2OS/c1-12-8(6(10)5-11-12)9(13)7-3-2-4-14-7/h5,7,9,13H,2-4H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol?
(4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol has a molecular weight of 277.19 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-5-yl)-(thiolan-2-yl)methanol is sourced from PubChem (CID 114645036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).