2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride

C11H19BrClN3O — CID 115614732

IUPAC2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride
SMILESC=C(Br)CNCc1c(C)nn(CCO)c1C.Cl
InChIInChI=1S/C11H18BrN3O.ClH/c1-8(12)6-13-7-11-9(2)14-15(4-5-16)10(11)3;/h13,16H,1,4-7H2,2-3H3;1H
InChIKeyVUAOMEHAXCRJCW-UHFFFAOYSA-N
MW324.65 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride

2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride (PubChem CID 115614732) has the molecular formula C11H19BrClN3O and a molecular weight of 324.65 g/mol. Its IUPAC name is 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride
PubChem CID115614732
Molecular FormulaC11H19BrClN3O
Molecular Weight324.65 g/mol
Exact Mass323.04
IUPAC Name2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride
SMILESC=C(Br)CNCc1c(C)nn(CCO)c1C.Cl
InChIInChI=1S/C11H18BrN3O.ClH/c1-8(12)6-13-7-11-9(2)14-15(4-5-16)10(11)3;/h13,16H,1,4-7H2,2-3H3;1H
InChIKeyVUAOMEHAXCRJCW-UHFFFAOYSA-N
XLogP1.91
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.65
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride?
The IUPAC name of 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride (CID 115614732) is 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride.
What is the SMILES notation for 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride?
The canonical SMILES for 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride is C=C(Br)CNCc1c(C)nn(CCO)c1C.Cl.
What is the InChIKey of 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride?
The InChIKey is VUAOMEHAXCRJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3O.ClH/c1-8(12)6-13-7-11-9(2)14-15(4-5-16)10(11)3;/h13,16H,1,4-7H2,2-3H3;1H.
What are the key properties of 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride?
2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride has a molecular weight of 324.65 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromoprop-2-enylamino)methyl]-3,5-dimethylpyrazol-1-yl]ethanol;hydrochloride is sourced from PubChem (CID 115614732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).