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

C16H28ClN3O — CID 104998573

IUPACN-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Cl)c(CC)nn1C)C1CCCCO1
InChIInChI=1S/C16H28ClN3O/c1-4-9-18-13(15-8-6-7-10-21-15)11-14-16(17)12(5-2)19-20(14)3/h13,15,18H,4-11H2,1-3H3
InChIKeyWWKXEGGCGBGCHT-UHFFFAOYSA-N
MW313.87 g/mol
LogP3.12
Rot. Bonds7

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

N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine (PubChem CID 104998573) has the molecular formula C16H28ClN3O and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine
PubChem CID104998573
Molecular FormulaC16H28ClN3O
Molecular Weight313.87 g/mol
Exact Mass313.19
IUPAC NameN-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1c(Cl)c(CC)nn1C)C1CCCCO1
InChIInChI=1S/C16H28ClN3O/c1-4-9-18-13(15-8-6-7-10-21-15)11-14-16(17)12(5-2)19-20(14)3/h13,15,18H,4-11H2,1-3H3
InChIKeyWWKXEGGCGBGCHT-UHFFFAOYSA-N
XLogP3.12
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
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N-[2-(3,4-dichlorophenyl)-1-(oxan-2-yl)ethyl]propan-1-amine
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N-[2-(2-chloro-3-fluorophenyl)-1-(oxan-2-yl)ethyl]propan-1-amine
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2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-N-methyl-1-(5-methyloxolan-3-yl)ethanamine
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1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-4-propoxy-N-propylbutan-2-amine
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N-[2-(5-bromo-2-pyridinyl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 105036459
N-[2-(3-chloro-2-fluorophenyl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 102866337
1-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-3-methoxy-N-propylhexan-2-amine
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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine (CID 104998573) is N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1c(Cl)c(CC)nn1C)C1CCCCO1.
What is the InChIKey of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine?
The InChIKey is WWKXEGGCGBGCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN3O/c1-4-9-18-13(15-8-6-7-10-21-15)11-14-16(17)12(5-2)19-20(14)3/h13,15,18H,4-11H2,1-3H3.
What are the key properties of N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine?
N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)-1-(oxan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 104998573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).