N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

C15H22BrN3S — CID 105039919

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1c(Br)cnn1CC
InChIInChI=1S/C15H22BrN3S/c1-5-7-17-14(13-8-10(3)11(4)20-13)15-12(16)9-18-19(15)6-2/h8-9,14,17H,5-7H2,1-4H3
InChIKeyHJJXTAIBMWNEOY-UHFFFAOYSA-N
MW356.33 g/mol
LogP4.43
Rot. Bonds6

About N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine

N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 105039919) has the molecular formula C15H22BrN3S and a molecular weight of 356.33 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID105039919
Molecular FormulaC15H22BrN3S
Molecular Weight356.33 g/mol
Exact Mass355.07
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1c(Br)cnn1CC
InChIInChI=1S/C15H22BrN3S/c1-5-7-17-14(13-8-10(3)11(4)20-13)15-12(16)9-18-19(15)6-2/h8-9,14,17H,5-7H2,1-4H3
InChIKeyHJJXTAIBMWNEOY-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-ethylpyrazol-5-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 105040126
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylphenyl)methyl]propan-1-amine
CID 105040135
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 114646982
N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106465234
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 105182987
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2-bromofuran-3-yl)methyl]propan-1-amine
CID 106858618
N-[(4-bromo-1-ethylpyrazol-5-yl)-(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 114656392
N-[(4-bromo-1-ethylpyrazol-5-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114657636
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372
N-[(3-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 80535679
N-[1-(4-bromo-1-ethylpyrazol-5-yl)-2,2-difluoroethyl]propan-1-amine
CID 103517116
N-[(4-bromo-1-propylpyrazol-5-yl)-(thiadiazol-5-yl)methyl]propan-1-amine
CID 105183524

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 105039919) is N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)s1)c1c(Br)cnn1CC.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is HJJXTAIBMWNEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3S/c1-5-7-17-14(13-8-10(3)11(4)20-13)15-12(16)9-18-19(15)6-2/h8-9,14,17H,5-7H2,1-4H3.
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 356.33 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105039919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).