1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine

C16H29N3S — CID 65136017

IUPAC1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1ccn(C2CCCC2)n1)NC
InChIInChI=1S/C16H29N3S/c1-4-13(2)20-12-15(17-3)11-14-9-10-19(18-14)16-7-5-6-8-16/h9-10,13,15-17H,4-8,11-12H2,1-3H3
InChIKeyUPRLXIZVTPQHNB-UHFFFAOYSA-N
MW295.50 g/mol
LogP3.66
Rot. Bonds8

About 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine

1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine (PubChem CID 65136017) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine
PubChem CID65136017
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine
SMILESCCC(C)SCC(Cc1ccn(C2CCCC2)n1)NC
InChIInChI=1S/C16H29N3S/c1-4-13(2)20-12-15(17-3)11-14-9-10-19(18-14)16-7-5-6-8-16/h9-10,13,15-17H,4-8,11-12H2,1-3H3
InChIKeyUPRLXIZVTPQHNB-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyclopentylpyrazol-3-yl)-N-methyl-3-propylsulfanylpropan-2-amine
CID 65129377
1-(1-cyclopentylpyrazol-3-yl)-N,4-dimethylpentan-2-amine
CID 64784145
1-(1-cyclopentylpyrazol-3-yl)-N-ethylbutan-2-amine
CID 64779577
1-(1-cyclopentylpyrazol-3-yl)-4-ethoxy-N-methylbutan-2-amine
CID 105157055
1-(1-cyclohexylpyrazol-3-yl)-N-ethyl-3-methylsulfanylpropan-2-amine
CID 64778224
1-(1-cyclopentylpyrazol-3-yl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 105157056
4-(1-cyclohexylpyrazol-3-yl)-1-N,1-N,3-N-trimethylbutane-1,3-diamine
CID 115346312
1-(1-cyclohexylpyrazol-3-yl)-5,5,5-trifluoro-N-methylpentan-2-amine
CID 79954390
1-(1-cyclohexylpyrazol-3-yl)-N-propylbutan-2-amine
CID 64779979
1-(1-cyclopentylpyrazol-3-yl)-N,3-dimethylhexan-2-amine
CID 104993857
1-(1-cyclopentylpyrazol-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105157011
1-(1-cyclopentylpyrazol-3-yl)butan-2-amine
CID 64785877

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine (CID 65136017) is 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine is CCC(C)SCC(Cc1ccn(C2CCCC2)n1)NC.
What is the InChIKey of 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine?
The InChIKey is UPRLXIZVTPQHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-4-13(2)20-12-15(17-3)11-14-9-10-19(18-14)16-7-5-6-8-16/h9-10,13,15-17H,4-8,11-12H2,1-3H3.
What are the key properties of 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine?
1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine has a molecular weight of 295.50 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-ylsulfanyl-3-(1-cyclopentylpyrazol-3-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 65136017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).