1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

C13H17BrN2O2S — CID 75432639

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCc1nn(CC(O)COCc2cccs2)c(C)c1Br
InChIInChI=1S/C13H17BrN2O2S/c1-9-13(14)10(2)16(15-9)6-11(17)7-18-8-12-4-3-5-19-12/h3-5,11,17H,6-8H2,1-2H3
InChIKeyNXEHYEJVRLHHAK-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.90
Rot. Bonds6

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 75432639) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID75432639
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCc1nn(CC(O)COCc2cccs2)c(C)c1Br
InChIInChI=1S/C13H17BrN2O2S/c1-9-13(14)10(2)16(15-9)6-11(17)7-18-8-12-4-3-5-19-12/h3-5,11,17H,6-8H2,1-2H3
InChIKeyNXEHYEJVRLHHAK-UHFFFAOYSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(4-chloro-5-methylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 97243258
4-bromo-3,5-dimethyl-1-(thiophen-2-ylmethyl)pyrazole
CID 62129771
(2S)-1-[5-(4-methylphenyl)tetrazol-2-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 32532141
1-[4-(2-hydroxypropyl)piperazin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 56802833
(2S)-1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2381133
(2R)-1-morpholin-4-yl-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2359827
1-(3-phenylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 75432701
1-(2-propan-2-ylimidazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 109411242
1-(2-iodoimidazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86815395
3-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36519787
3-[2-hydroxy-3-(thiophen-2-ylmethoxy)propyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 71899170
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842036

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 75432639) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is Cc1nn(CC(O)COCc2cccs2)c(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is NXEHYEJVRLHHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-9-13(14)10(2)16(15-9)6-11(17)7-18-8-12-4-3-5-19-12/h3-5,11,17H,6-8H2,1-2H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 345.26 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 75432639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).