N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine

C15H21Br2N3S — CID 104998119

IUPACN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1CC)c1sccc1Br
InChIInChI=1S/C15H21Br2N3S/c1-4-7-18-12(15-11(16)6-8-21-15)9-13-14(17)10(3)19-20(13)5-2/h6,8,12,18H,4-5,7,9H2,1-3H3
InChIKeyURVSAFMQDJFHAB-UHFFFAOYSA-N
MW435.23 g/mol
LogP5.08
Rot. Bonds7

About N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine

N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine (PubChem CID 104998119) has the molecular formula C15H21Br2N3S and a molecular weight of 435.23 g/mol. Its IUPAC name is N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
PubChem CID104998119
Molecular FormulaC15H21Br2N3S
Molecular Weight435.23 g/mol
Exact Mass432.98
IUPAC NameN-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1CC)c1sccc1Br
InChIInChI=1S/C15H21Br2N3S/c1-4-7-18-12(15-11(16)6-8-21-15)9-13-14(17)10(3)19-20(13)5-2/h6,8,12,18H,4-5,7,9H2,1-3H3
InChIKeyURVSAFMQDJFHAB-UHFFFAOYSA-N
XLogP5.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.23
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(4-methyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
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2-(4-bromo-1,3-diethylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 105002408
N-[2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)ethyl]propan-1-amine
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CID 105000467
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-chlorothiophen-2-yl)-N-methylethanamine
CID 104998048
N-[1-(3-bromothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 63798477
N-[1-(3-bromothiophen-2-yl)-2-(1-ethylimidazol-2-yl)ethyl]propan-1-amine
CID 105009218
N-[1-(3-bromothiophen-2-yl)-2-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 115847708
N-[2-(5-bromo-2-pyridinyl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105036190
2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-methoxythiophen-2-yl)ethanamine
CID 104998127
N-[2-(2-bromo-3-fluorophenyl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine
CID 105020455
1-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-3-methylsulfonyl-N-propylpropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine (CID 104998119) is N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(Br)c(C)nn1CC)c1sccc1Br.
What is the InChIKey of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is URVSAFMQDJFHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br2N3S/c1-4-7-18-12(15-11(16)6-8-21-15)9-13-14(17)10(3)19-20(13)5-2/h6,8,12,18H,4-5,7,9H2,1-3H3.
What are the key properties of N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine?
N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 435.23 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-1-ethyl-3-methylpyrazol-5-yl)-1-(3-bromothiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104998119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).