N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine

C14H20BrN3S — CID 105139141

IUPACN-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)c1cnn(C)c1C
InChIInChI=1S/C14H20BrN3S/c1-4-5-16-14(7-12-6-11(15)9-19-12)13-8-17-18(3)10(13)2/h6,8-9,14,16H,4-5,7H2,1-3H3
InChIKeyACUNHTCKEAYVDZ-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.84
Rot. Bonds6

About N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine

N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine (PubChem CID 105139141) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
PubChem CID105139141
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC NameN-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(Br)cs1)c1cnn(C)c1C
InChIInChI=1S/C14H20BrN3S/c1-4-5-16-14(7-12-6-11(15)9-19-12)13-8-17-18(3)10(13)2/h6,8-9,14,16H,4-5,7H2,1-3H3
InChIKeyACUNHTCKEAYVDZ-UHFFFAOYSA-N
XLogP3.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,5-dimethylpyrazol-4-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105171430
N-[2-(4-bromothiophen-2-yl)-1-(3,6-dimethylpyridazin-4-yl)ethyl]propan-1-amine
CID 105139349
N-[2-(3-bromo-4-fluorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105111304
N-[2-(4-bromothiophen-2-yl)-1-(5-chloro-2-methylphenyl)ethyl]propan-1-amine
CID 115847603
N-[2-(4-bromothiophen-2-yl)-1-(5-methyl-3-pyridinyl)ethyl]propan-1-amine
CID 105139385
N-[2-(4-bromothiophen-2-yl)-1-(2-chlorofuran-3-yl)ethyl]propan-1-amine
CID 106691868
N-[1-(2-bromo-3-methylphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 107984903
N-[2-(4-chlorophenyl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine
CID 105085259
1-(1,5-dimethylpyrazol-4-yl)-3-ethyl-N-propylpentan-1-amine
CID 105176674
N-[2-(4-bromothiophen-2-yl)-1-(3-methylfuran-2-yl)ethyl]propan-1-amine
CID 113455397
N-[1-(2-bromo-5-methoxyphenyl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105139266
N-[2-(4-bromothiophen-2-yl)-1-(3,5-dichloro-2-pyridinyl)ethyl]propan-1-amine
CID 79779913

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine (CID 105139141) is N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(Br)cs1)c1cnn(C)c1C.
What is the InChIKey of N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
The InChIKey is ACUNHTCKEAYVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-4-5-16-14(7-12-6-11(15)9-19-12)13-8-17-18(3)10(13)2/h6,8-9,14,16H,4-5,7H2,1-3H3.
What are the key properties of N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine?
N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine has a molecular weight of 342.31 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromothiophen-2-yl)-1-(1,5-dimethylpyrazol-4-yl)ethyl]propan-1-amine is sourced from PubChem (CID 105139141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).