3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid

C17H29F3N4O2 — CID 90461135

IUPAC3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNC(CN)Cc1cn[nH]c1C1CCC(C)(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4.C2HF3O2/c1-15(2)6-4-11(5-7-15)14-12(10-18-19-14)8-13(9-16)17-3;3-2(4,5)1(6)7/h10-11,13,17H,4-9,16H2,1-3H3,(H,18,19);(H,6,7)
InChIKeyXKRQVOFVBRABKX-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.82
Rot. Bonds5

About 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid

3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90461135) has the molecular formula C17H29F3N4O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID90461135
Molecular FormulaC17H29F3N4O2
Molecular Weight378.44 g/mol
Exact Mass378.22
IUPAC Name3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNC(CN)Cc1cn[nH]c1C1CCC(C)(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H28N4.C2HF3O2/c1-15(2)6-4-11(5-7-15)14-12(10-18-19-14)8-13(9-16)17-3;3-2(4,5)1(6)7/h10-11,13,17H,4-9,16H2,1-3H3,(H,18,19);(H,6,7)
InChIKeyXKRQVOFVBRABKX-UHFFFAOYSA-N
XLogP2.82
TPSA104.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 90461135) is 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid is CNC(CN)Cc1cn[nH]c1C1CCC(C)(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is XKRQVOFVBRABKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4.C2HF3O2/c1-15(2)6-4-11(5-7-15)14-12(10-18-19-14)8-13(9-16)17-3;3-2(4,5)1(6)7/h10-11,13,17H,4-9,16H2,1-3H3,(H,18,19);(H,6,7).
What are the key properties of 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 378.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,4-dimethylcyclohexyl)-1H-pyrazol-4-yl]-2-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90461135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).