(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol

C11H20BrN3O — CID 79249368

IUPAC(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
SMILESCc1nn(C)c(CN[C@H](CO)C(C)C)c1Br
InChIInChI=1S/C11H20BrN3O/c1-7(2)9(6-16)13-5-10-11(12)8(3)14-15(10)4/h7,9,13,16H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyAQIUMOCPGIEWEB-SECBINFHSA-N
MW290.21 g/mol
LogP1.60
Rot. Bonds5

About (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol

(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol (PubChem CID 79249368) has the molecular formula C11H20BrN3O and a molecular weight of 290.21 g/mol. Its IUPAC name is (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
PubChem CID79249368
Molecular FormulaC11H20BrN3O
Molecular Weight290.21 g/mol
Exact Mass289.08
IUPAC Name(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
SMILESCc1nn(C)c(CN[C@H](CO)C(C)C)c1Br
InChIInChI=1S/C11H20BrN3O/c1-7(2)9(6-16)13-5-10-11(12)8(3)14-15(10)4/h7,9,13,16H,5-6H2,1-4H3/t9-/m1/s1
InChIKeyAQIUMOCPGIEWEB-SECBINFHSA-N
XLogP1.60
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
CID 83187571
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359014
3-methyl-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-1-ol
CID 79254884
(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81399912
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-N-ethyl-N-methylpropanamide
CID 103108596
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
(2S)-2-[(2,5-dimethylpyrazol-3-yl)methylamino]-3-methylbutan-1-ol
CID 79249482
5-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]pentan-2-ol
CID 107302795
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2-propan-2-yloxyethanamine
CID 104760117
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81372922
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-5-methylhexan-1-amine
CID 113287507
(2S)-3-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butan-1-ol
CID 79249141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol (CID 79249368) is (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol is Cc1nn(C)c(CN[C@H](CO)C(C)C)c1Br.
What is the InChIKey of (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol?
The InChIKey is AQIUMOCPGIEWEB-SECBINFHSA-N. The full InChI is InChI=1S/C11H20BrN3O/c1-7(2)9(6-16)13-5-10-11(12)8(3)14-15(10)4/h7,9,13,16H,5-6H2,1-4H3/t9-/m1/s1.
What are the key properties of (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol?
(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol has a molecular weight of 290.21 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79249368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).