1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine

C16H28BrN3S — CID 105160914

IUPAC1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1C)CC1CCSCC1
InChIInChI=1S/C16H28BrN3S/c1-4-7-18-14(10-13-5-8-21-9-6-13)11-15-16(17)12(2)19-20(15)3/h13-14,18H,4-11H2,1-3H3
InChIKeyLWWDDTPNRAIHRM-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.94
Rot. Bonds7

About 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine

1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine (PubChem CID 105160914) has the molecular formula C16H28BrN3S and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
PubChem CID105160914
Molecular FormulaC16H28BrN3S
Molecular Weight374.39 g/mol
Exact Mass373.12
IUPAC Name1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
SMILESCCCNC(Cc1c(Br)c(C)nn1C)CC1CCSCC1
InChIInChI=1S/C16H28BrN3S/c1-4-7-18-14(10-13-5-8-21-9-6-13)11-15-16(17)12(2)19-20(15)3/h13-14,18H,4-11H2,1-3H3
InChIKeyLWWDDTPNRAIHRM-UHFFFAOYSA-N
XLogP3.94
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chloro-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105158775
[1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cycloheptylpropan-2-yl]hydrazine
CID 105317779
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-ethylpropan-2-amine
CID 103546899
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(cyclohexen-1-yl)-N-propylpropan-2-amine
CID 116661958
2-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-methyl-1-(thiolan-3-yl)ethanamine
CID 105160976
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopropyl-N-ethylbutan-2-amine
CID 105000305
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-methyl-3-methylsulfonyl-N-propylbutan-2-amine
CID 105000204
N-[2-(4-bromo-1,3-dimethylpyrazol-5-yl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
CID 105000367
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-(3-ethoxycyclobutyl)-N-methylpropan-2-amine
CID 103168966
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-3-cyclopentylpropan-2-ol
CID 115814579
1-(3,5-difluorophenyl)-N-propyl-3-(thian-4-yl)propan-2-amine
CID 105412607
1-cyclopentyl-3-(2,5-dimethylpyrazol-3-yl)-N-propylpropan-2-amine
CID 104996236

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine (CID 105160914) is 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine is CCCNC(Cc1c(Br)c(C)nn1C)CC1CCSCC1.
What is the InChIKey of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is LWWDDTPNRAIHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3S/c1-4-7-18-14(10-13-5-8-21-9-6-13)11-15-16(17)12(2)19-20(15)3/h13-14,18H,4-11H2,1-3H3.
What are the key properties of 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine?
1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 374.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,3-dimethylpyrazol-5-yl)-N-propyl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105160914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).