1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine

C15H21BrN4 — CID 104811061

IUPAC1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(Cc2ccc(Br)cn2)c1C
InChIInChI=1S/C15H21BrN4/c1-4-13(17)7-15-10(2)19-20(11(15)3)9-14-6-5-12(16)8-18-14/h5-6,8,13H,4,7,9,17H2,1-3H3
InChIKeyOCOPELBQVIUOJH-UHFFFAOYSA-N
MW337.27 g/mol
LogP2.99
Rot. Bonds5

About 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine

1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine (PubChem CID 104811061) has the molecular formula C15H21BrN4 and a molecular weight of 337.27 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
PubChem CID104811061
Molecular FormulaC15H21BrN4
Molecular Weight337.27 g/mol
Exact Mass336.09
IUPAC Name1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
SMILESCCC(N)Cc1c(C)nn(Cc2ccc(Br)cn2)c1C
InChIInChI=1S/C15H21BrN4/c1-4-13(17)7-15-10(2)19-20(11(15)3)9-14-6-5-12(16)8-18-14/h5-6,8,13H,4,7,9,17H2,1-3H3
InChIKeyOCOPELBQVIUOJH-UHFFFAOYSA-N
XLogP2.99
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]pyridine
CID 104809178
1-[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62731319
N-[2-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]ethyl]propan-1-amine
CID 104811615
1-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]butan-2-amine
CID 62730775
1-[3,5-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]pyrazol-4-yl]butan-2-amine
CID 62731853
1-[3,5-dimethyl-1-(thiophen-3-ylmethyl)pyrazol-4-yl]butan-2-amine
CID 63094958
1-[1-[(2,4-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine
CID 62729526
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]butan-2-amine
CID 62730420
1-(5-bromo-2-pyridinyl)-N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 105180924
1-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 62730421
1-[(5-bromo-2-pyridinyl)methylsulfonyl]butan-2-amine
CID 104814087
1-[3,5-dimethyl-1-(3-methylsulfanylpropyl)pyrazol-4-yl]butan-2-amine
CID 113474357

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The IUPAC name of 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine (CID 104811061) is 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine is CCC(N)Cc1c(C)nn(Cc2ccc(Br)cn2)c1C.
What is the InChIKey of 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
The InChIKey is OCOPELBQVIUOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN4/c1-4-13(17)7-15-10(2)19-20(11(15)3)9-14-6-5-12(16)8-18-14/h5-6,8,13H,4,7,9,17H2,1-3H3.
What are the key properties of 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine?
1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine has a molecular weight of 337.27 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]butan-2-amine is sourced from PubChem (CID 104811061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).