(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine

C14H17Br2N3 — CID 81359014

IUPAC(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
SMILESCc1nn(C)c(CN[C@@H](C)c2ccc(Br)cc2)c1Br
InChIInChI=1S/C14H17Br2N3/c1-9(11-4-6-12(15)7-5-11)17-8-13-14(16)10(2)18-19(13)3/h4-7,9,17H,8H2,1-3H3/t9-/m0/s1
InChIKeyIVDFJGLEDLYQFY-VIFPVBQESA-N
MW387.12 g/mol
LogP4.10
Rot. Bonds4

About (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine

(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine (PubChem CID 81359014) has the molecular formula C14H17Br2N3 and a molecular weight of 387.12 g/mol. Its IUPAC name is (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
PubChem CID81359014
Molecular FormulaC14H17Br2N3
Molecular Weight387.12 g/mol
Exact Mass384.98
IUPAC Name(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
SMILESCc1nn(C)c(CN[C@@H](C)c2ccc(Br)cc2)c1Br
InChIInChI=1S/C14H17Br2N3/c1-9(11-4-6-12(15)7-5-11)17-8-13-14(16)10(2)18-19(13)3/h4-7,9,17H,8H2,1-3H3/t9-/m0/s1
InChIKeyIVDFJGLEDLYQFY-VIFPVBQESA-N
XLogP4.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine
CID 81359395
1-(4-bromophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 60663985
(1R)-N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355776
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81372922
(1R)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81399912
(2S)-2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methylamino]-3-methylbutan-1-ol
CID 79249368
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-chlorophenyl)ethanamine
CID 81352561
(1S)-1-(4-bromophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 83088989
(1R)-N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347811
3-(4-bromo-1,3-dimethylpyrazol-5-yl)-2-(4-bromophenyl)propan-1-ol
CID 79438618
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83144029
1-(4-bromophenyl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]ethanamine
CID 54965551

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine?
The IUPAC name of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine (CID 81359014) is (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine?
The canonical SMILES for (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine is Cc1nn(C)c(CN[C@@H](C)c2ccc(Br)cc2)c1Br.
What is the InChIKey of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine?
The InChIKey is IVDFJGLEDLYQFY-VIFPVBQESA-N. The full InChI is InChI=1S/C14H17Br2N3/c1-9(11-4-6-12(15)7-5-11)17-8-13-14(16)10(2)18-19(13)3/h4-7,9,17H,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine?
(1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine has a molecular weight of 387.12 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(4-bromophenyl)ethanamine is sourced from PubChem (CID 81359014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).