2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid

C19H32F3N5O3 — CID 90460664

IUPAC2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCC(CN)NCc1cn[nH]c1C1CCC(N2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N5O.C2HF3O2/c1-13(10-18)19-11-15-12-20-21-17(15)14-2-4-16(5-3-14)22-6-8-23-9-7-22;3-2(4,5)1(6)7/h12-14,16,19H,2-11,18H2,1H3,(H,20,21);(H,6,7)
InChIKeyTWAAVRGQIAIILB-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.84
Rot. Bonds6

About 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid

2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90460664) has the molecular formula C19H32F3N5O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID90460664
Molecular FormulaC19H32F3N5O3
Molecular Weight435.49 g/mol
Exact Mass435.25
IUPAC Name2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCC(CN)NCc1cn[nH]c1C1CCC(N2CCOCC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H31N5O.C2HF3O2/c1-13(10-18)19-11-15-12-20-21-17(15)14-2-4-16(5-3-14)22-6-8-23-9-7-22;3-2(4,5)1(6)7/h12-14,16,19H,2-11,18H2,1H3,(H,20,21);(H,6,7)
InChIKeyTWAAVRGQIAIILB-UHFFFAOYSA-N
XLogP1.84
TPSA116.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 90460664) is 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid is CC(CN)NCc1cn[nH]c1C1CCC(N2CCOCC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is TWAAVRGQIAIILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O.C2HF3O2/c1-13(10-18)19-11-15-12-20-21-17(15)14-2-4-16(5-3-14)22-6-8-23-9-7-22;3-2(4,5)1(6)7/h12-14,16,19H,2-11,18H2,1H3,(H,20,21);(H,6,7).
What are the key properties of 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid?
2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 435.49 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[5-(4-morpholin-4-ylcyclohexyl)-1H-pyrazol-4-yl]methyl]propane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90460664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).