1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine

C16H26ClN3 — CID 105040816

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine
SMILESCCn1ncc(Cl)c1C(N)C1CCC2CCCCC2C1
InChIInChI=1S/C16H26ClN3/c1-2-20-16(14(17)10-19-20)15(18)13-8-7-11-5-3-4-6-12(11)9-13/h10-13,15H,2-9,18H2,1H3
InChIKeySOOAGGOAUXQCBY-UHFFFAOYSA-N
MW295.86 g/mol
LogP4.16
Rot. Bonds3

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine (PubChem CID 105040816) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine
PubChem CID105040816
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine
SMILESCCn1ncc(Cl)c1C(N)C1CCC2CCCCC2C1
InChIInChI=1S/C16H26ClN3/c1-2-20-16(14(17)10-19-20)15(18)13-8-7-11-5-3-4-6-12(11)9-13/h10-13,15H,2-9,18H2,1H3
InChIKeySOOAGGOAUXQCBY-UHFFFAOYSA-N
XLogP4.16
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-1-ethylpyrazol-5-yl)-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 105040745
[1-(4-chloro-1-ethylpyrazol-5-yl)-2-cyclopentylethyl]hydrazine
CID 105336401
1-(4-chloro-1-ethylpyrazol-5-yl)-2-cyclohexylethane-1,2-diol
CID 103459014
[1-(4-chloro-1-ethylpyrazol-5-yl)-2-cyclohexylethyl]hydrazine
CID 105336353
3-bicyclo[3.1.0]hexanyl-(4-chloro-1-methylpyrazol-5-yl)methanamine
CID 105046647
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanamine
CID 105002185
(4-chloro-1-ethylpyrazol-5-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)methanamine
CID 105183129
N-[3-bicyclo[3.1.0]hexanyl-(4-chloro-1-ethylpyrazol-5-yl)methyl]propan-1-amine
CID 105040488
(4-chloro-1-ethylpyrazol-5-yl)-(1-methylcyclopropyl)methanamine
CID 114658531
(4-chloro-1-ethylpyrazol-5-yl)-(1-methylcyclopentyl)methanamine
CID 105040461
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(3-methyltriazol-4-yl)methanamine
CID 105043775
1-(4-chloro-1-ethylpyrazol-5-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-amine
CID 114656613

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine (CID 105040816) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine is CCn1ncc(Cl)c1C(N)C1CCC2CCCCC2C1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine?
The InChIKey is SOOAGGOAUXQCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-2-20-16(14(17)10-19-20)15(18)13-8-7-11-5-3-4-6-12(11)9-13/h10-13,15H,2-9,18H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine has a molecular weight of 295.86 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-chloro-1-ethylpyrazol-5-yl)methanamine is sourced from PubChem (CID 105040816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).