1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine

C16H28ClN3S — CID 105161506

IUPAC1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCCc1nn(CC)c(CC(CC2CCSCC2)NC)c1Cl
InChIInChI=1S/C16H28ClN3S/c1-4-14-16(17)15(20(5-2)19-14)11-13(18-3)10-12-6-8-21-9-7-12/h12-13,18H,4-11H2,1-3H3
InChIKeyQJUSSMSTJXPOTB-UHFFFAOYSA-N
MW329.94 g/mol
LogP3.78
Rot. Bonds7

About 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine

1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine (PubChem CID 105161506) has the molecular formula C16H28ClN3S and a molecular weight of 329.94 g/mol. Its IUPAC name is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine
PubChem CID105161506
Molecular FormulaC16H28ClN3S
Molecular Weight329.94 g/mol
Exact Mass329.17
IUPAC Name1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine
SMILESCCc1nn(CC)c(CC(CC2CCSCC2)NC)c1Cl
InChIInChI=1S/C16H28ClN3S/c1-4-14-16(17)15(20(5-2)19-14)11-13(18-3)10-12-6-8-21-9-7-12/h12-13,18H,4-11H2,1-3H3
InChIKeyQJUSSMSTJXPOTB-UHFFFAOYSA-N
XLogP3.78
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.94
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopentylpropan-2-yl]hydrazine
CID 105318256
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546906
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(thiolan-3-yl)ethanamine
CID 105161533
1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-cyclopropyl-N-propylbutan-2-amine
CID 105001487
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 79092735
[1-(4-chloro-1,3-diethylpyrazol-5-yl)-3-(oxolan-2-yl)propan-2-yl]hydrazine
CID 105198758
5-(3-bromo-2-cyclopentylpropyl)-4-chloro-1,3-diethylpyrazole
CID 112570654
3-(4-chloro-1,3-diethylpyrazol-5-yl)-2-cyclopentyl-N-ethylpropan-1-amine
CID 115926580
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-(3-ethoxycyclobutyl)-N-methylpropan-2-amine
CID 103168933
3-(4-chloro-1,3-diethylpyrazol-5-yl)-1,1-dimethoxy-N-methylpropan-2-amine
CID 79492035
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-(1,3-dioxolan-2-yl)-N-methylpropan-2-amine
CID 103546885
2-(4-chloro-1,3-diethylpyrazol-5-yl)-N-ethyl-1-(thian-2-yl)ethanamine
CID 80627356

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The IUPAC name of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine (CID 105161506) is 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine.
What is the SMILES notation for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The canonical SMILES for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine is CCc1nn(CC)c(CC(CC2CCSCC2)NC)c1Cl.
What is the InChIKey of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine?
The InChIKey is QJUSSMSTJXPOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3S/c1-4-14-16(17)15(20(5-2)19-14)11-13(18-3)10-12-6-8-21-9-7-12/h12-13,18H,4-11H2,1-3H3.
What are the key properties of 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine?
1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine has a molecular weight of 329.94 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-diethylpyrazol-5-yl)-N-methyl-3-(thian-4-yl)propan-2-amine is sourced from PubChem (CID 105161506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).