1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine

C16H29N3S — CID 105155729

IUPAC1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
SMILESCCC(CC)n1ccc(CC(N)CC2CCSCC2)n1
InChIInChI=1S/C16H29N3S/c1-3-16(4-2)19-8-5-15(18-19)12-14(17)11-13-6-9-20-10-7-13/h5,8,13-14,16H,3-4,6-7,9-12,17H2,1-2H3
InChIKeyPCLKMBZBZNRPCM-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.65
Rot. Bonds7

About 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine

1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine (PubChem CID 105155729) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
PubChem CID105155729
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
SMILESCCC(CC)n1ccc(CC(N)CC2CCSCC2)n1
InChIInChI=1S/C16H29N3S/c1-3-16(4-2)19-8-5-15(18-19)12-14(17)11-13-6-9-20-10-7-13/h5,8,13-14,16H,3-4,6-7,9-12,17H2,1-2H3
InChIKeyPCLKMBZBZNRPCM-UHFFFAOYSA-N
XLogP3.65
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cycloheptyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 104991829
1-cyclohexyl-3-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 104991709
1-cyclopropyl-3-(1-methylpyrazol-3-yl)propan-2-amine
CID 82876061
N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanamine
CID 105155745
1-(1-pentan-3-ylpyrazol-3-yl)propan-2-amine
CID 64785884
N-ethyl-1-(1-propan-2-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine
CID 105154970
[1-cyclohexyl-2-(1-pentan-3-ylpyrazol-3-yl)ethyl]hydrazine
CID 105201952
1,1-dicyclopropyl-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]methanamine
CID 64800483
2-(1-pentan-3-ylpyrazol-3-yl)-1-(thiolan-3-yl)ethanone
CID 105106219
N-methyl-2-(1-pentan-3-ylpyrazol-3-yl)-1-(thian-2-yl)ethanamine
CID 80626578
1-(oxan-2-yl)-2-(1-pentan-3-ylpyrazol-3-yl)ethanamine
CID 104991809
3-cyclopropyl-1-(1-pentan-3-ylpyrazol-3-yl)-N-propylbutan-2-amine
CID 104991853

Frequently Asked Questions

What is the IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine (CID 105155729) is 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine is CCC(CC)n1ccc(CC(N)CC2CCSCC2)n1.
What is the InChIKey of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
The InChIKey is PCLKMBZBZNRPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-3-16(4-2)19-8-5-15(18-19)12-14(17)11-13-6-9-20-10-7-13/h5,8,13-14,16H,3-4,6-7,9-12,17H2,1-2H3.
What are the key properties of 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine?
1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine has a molecular weight of 295.50 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pentan-3-ylpyrazol-3-yl)-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).