1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol

C12H22BrN3O — CID 115475694

IUPAC1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol
SMILESCc1nn(CC(O)CNC(C)(C)C)c(C)c1Br
InChIInChI=1S/C12H22BrN3O/c1-8-11(13)9(2)16(15-8)7-10(17)6-14-12(3,4)5/h10,14,17H,6-7H2,1-5H3
InChIKeyOFMBGULAQACGIK-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.01
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol

1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol (PubChem CID 115475694) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol
PubChem CID115475694
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol
SMILESCc1nn(CC(O)CNC(C)(C)C)c(C)c1Br
InChIInChI=1S/C12H22BrN3O/c1-8-11(13)9(2)16(15-8)7-10(17)6-14-12(3,4)5/h10,14,17H,6-7H2,1-5H3
InChIKeyOFMBGULAQACGIK-UHFFFAOYSA-N
XLogP2.01
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol?
The IUPAC name of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol (CID 115475694) is 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol?
The canonical SMILES for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol is Cc1nn(CC(O)CNC(C)(C)C)c(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol?
The InChIKey is OFMBGULAQACGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-8-11(13)9(2)16(15-8)7-10(17)6-14-12(3,4)5/h10,14,17H,6-7H2,1-5H3.
What are the key properties of 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol?
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol has a molecular weight of 304.23 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-(tert-butylamino)propan-2-ol is sourced from PubChem (CID 115475694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).