1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

C12H16BrN3S — CID 60957957

IUPAC1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCc1cc(Br)cs1
InChIInChI=1S/C12H16BrN3S/c1-8-12(9(2)16(3)15-8)6-14-5-11-4-10(13)7-17-11/h4,7,14H,5-6H2,1-3H3
InChIKeyWMAFPAZJVLFAFW-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.15
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine

1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (PubChem CID 60957957) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
PubChem CID60957957
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC Name1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
SMILESCc1nn(C)c(C)c1CNCc1cc(Br)cs1
InChIInChI=1S/C12H16BrN3S/c1-8-12(9(2)16(3)15-8)6-14-5-11-4-10(13)7-17-11/h4,7,14H,5-6H2,1-3H3
InChIKeyWMAFPAZJVLFAFW-UHFFFAOYSA-N
XLogP3.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953185
5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]thiophene-3-carboxamide
CID 79613806
1-(5-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60743790
1-(4-bromothiophen-2-yl)-N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)butan-2-amine
CID 105139256
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 78989804
1-(4-bromothiophen-2-yl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81327681
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
4-bromo-2,6-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 54863746
1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78971573
2-(4-bromothiophen-2-yl)-1-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 105092525
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
1-(3-ethyl-1-methylpyrazol-5-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79236885

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine (CID 60957957) is 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is Cc1nn(C)c(C)c1CNCc1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
The InChIKey is WMAFPAZJVLFAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-8-12(9(2)16(3)15-8)6-14-5-11-4-10(13)7-17-11/h4,7,14H,5-6H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine?
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine has a molecular weight of 314.25 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 60957957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).