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

C12H16BrN3S — CID 78989804

IUPACN-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1CNCc1sccc1Br
InChIInChI=1S/C12H16BrN3S/c1-8-10(9(2)16(3)15-8)6-14-7-12-11(13)4-5-17-12/h4-5,14H,6-7H2,1-3H3
InChIKeyGXCMRWFEORUMBC-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.15
Rot. Bonds4

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

N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine (PubChem CID 78989804) has the molecular formula C12H16BrN3S and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
PubChem CID78989804
Molecular FormulaC12H16BrN3S
Molecular Weight314.25 g/mol
Exact Mass313.02
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
SMILESCc1nn(C)c(C)c1CNCc1sccc1Br
InChIInChI=1S/C12H16BrN3S/c1-8-10(9(2)16(3)15-8)6-14-7-12-11(13)4-5-17-12/h4-5,14H,6-7H2,1-3H3
InChIKeyGXCMRWFEORUMBC-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

N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 78860782
3-bromo-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 79036382
1-(4-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60957957
1-(5-bromothiophen-2-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 60743790
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
1-(2-bromo-4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 78971573
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
N-[(3-bromothiophen-2-yl)methyl]-1-(3,5-dimethylphenyl)methanamine
CID 78943535
1-(1H-pyrazol-5-yl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 61283897
5-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]thiophene-3-carboxamide
CID 79613806
N-[(3-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)methanamine
CID 78943500

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine (CID 78989804) is N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine is Cc1nn(C)c(C)c1CNCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
The InChIKey is GXCMRWFEORUMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3S/c1-8-10(9(2)16(3)15-8)6-14-7-12-11(13)4-5-17-12/h4-5,14H,6-7H2,1-3H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine?
N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)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 N-[(3-bromothiophen-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine is sourced from PubChem (CID 78989804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).