N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

C19H31F3N4O2 — CID 138504161

IUPACN-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNCCNCc1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4.C2HF3O2/c1-18-12-13-19-14-16-6-11-20-21(16)15-4-9-17(10-5-15)7-2-3-8-17;3-2(4,5)1(6)7/h6,11,15,18-19H,2-5,7-10,12-14H2,1H3;(H,6,7)
InChIKeyNECUTZSVLUADED-UHFFFAOYSA-N
MW404.48 g/mol
LogP3.50
Rot. Bonds6

About N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 138504161) has the molecular formula C19H31F3N4O2 and a molecular weight of 404.48 g/mol. Its IUPAC name is N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID138504161
Molecular FormulaC19H31F3N4O2
Molecular Weight404.48 g/mol
Exact Mass404.24
IUPAC NameN-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNCCNCc1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4.C2HF3O2/c1-18-12-13-19-14-16-6-11-20-21(16)15-4-9-17(10-5-15)7-2-3-8-17;3-2(4,5)1(6)7/h6,11,15,18-19H,2-5,7-10,12-14H2,1H3;(H,6,7)
InChIKeyNECUTZSVLUADED-UHFFFAOYSA-N
XLogP3.50
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 138504161) is N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is CNCCNCc1ccnn1C1CCC2(CCCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is NECUTZSVLUADED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4.C2HF3O2/c1-18-12-13-19-14-16-6-11-20-21(16)15-4-9-17(10-5-15)7-2-3-8-17;3-2(4,5)1(6)7/h6,11,15,18-19H,2-5,7-10,12-14H2,1H3;(H,6,7).
What are the key properties of N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 404.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[(2-spiro[4.5]decan-8-ylpyrazol-3-yl)methyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138504161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).