(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine

C12H16BrN3O — CID 81399912

IUPAC(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESCc1nn(C)c(CN[C@H](C)c2ccco2)c1Br
InChIInChI=1S/C12H16BrN3O/c1-8(11-5-4-6-17-11)14-7-10-12(13)9(2)15-16(10)3/h4-6,8,14H,7H2,1-3H3/t8-/m1/s1
InChIKeyQZYNWGHZSHQUMH-MRVPVSSYSA-N
MW298.18 g/mol
LogP2.93
Rot. Bonds4

About (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine

(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine (PubChem CID 81399912) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
PubChem CID81399912
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
SMILESCc1nn(C)c(CN[C@H](C)c2ccco2)c1Br
InChIInChI=1S/C12H16BrN3O/c1-8(11-5-4-6-17-11)14-7-10-12(13)9(2)15-16(10)3/h4-6,8,14H,7H2,1-3H3/t8-/m1/s1
InChIKeyQZYNWGHZSHQUMH-MRVPVSSYSA-N
XLogP2.93
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359014
(1R)-1-(furan-2-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860866
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81372922
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(furan-2-yl)ethanamine
CID 43535659
1-(furan-2-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682172
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(furan-2-yl)ethanamine
CID 79579138
(1R)-1-(furan-2-yl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 82867029
4-bromo-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]butan-2-amine
CID 83187571
(1S)-1-(furan-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 107914769
1-(furan-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 103605606
(1R)-1-(furan-2-yl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 107914770
N-[2-(4,5-dimethylimidazol-1-yl)ethyl]-1-(furan-2-yl)ethanamine
CID 62565271

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
The IUPAC name of (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine (CID 81399912) is (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine.
What is the SMILES notation for (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
The canonical SMILES for (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine is Cc1nn(C)c(CN[C@H](C)c2ccco2)c1Br.
What is the InChIKey of (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
The InChIKey is QZYNWGHZSHQUMH-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-8(11-5-4-6-17-11)14-7-10-12(13)9(2)15-16(10)3/h4-6,8,14H,7H2,1-3H3/t8-/m1/s1.
What are the key properties of (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine?
(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine has a molecular weight of 298.18 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine is sourced from PubChem (CID 81399912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).