N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

C15H22BrN3S — CID 80729108

IUPACN-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cn2nc(C)c(Br)c2C)c(C)s1
InChIInChI=1S/C15H22BrN3S/c1-5-6-17-8-14-7-13(12(4)20-14)9-19-11(3)15(16)10(2)18-19/h7,17H,5-6,8-9H2,1-4H3
InChIKeyXPGVAVLAYRLIGR-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.18
Rot. Bonds6

About N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 80729108) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID80729108
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC NameN-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cn2nc(C)c(Br)c2C)c(C)s1
InChIInChI=1S/C15H22BrN3S/c1-5-6-17-8-14-7-13(12(4)20-14)9-19-11(3)15(16)10(2)18-19/h7,17H,5-6,8-9H2,1-4H3
InChIKeyXPGVAVLAYRLIGR-UHFFFAOYSA-N
XLogP4.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 62447871
N-[[4-[(4-chloro-3-methylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80728747
N-methyl-1-[5-methyl-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanamine
CID 80729412
N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80722414
N-[[4-[[ethyl(methyl)amino]methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80727288
N-[[4-[(4,5-dimethylimidazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
CID 80728744
N-[[2-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]methyl]ethanamine
CID 62446746
N-[[5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 103503337
N-[[5-methyl-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]thiophen-2-yl]methyl]cyclopropanamine
CID 80729604
N,N-dimethyl-1-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]piperidin-4-amine
CID 80720708
N-[[5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727521
N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80728262

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (CID 80729108) is N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(Cn2nc(C)c(Br)c2C)c(C)s1.
What is the InChIKey of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is XPGVAVLAYRLIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-5-6-17-8-14-7-13(12(4)20-14)9-19-11(3)15(16)10(2)18-19/h7,17H,5-6,8-9H2,1-4H3.
What are the key properties of N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 356.33 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80729108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).