N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

C18H16ClF6N5O2 — CID 167789901

IUPACN'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESNCCN(Cc1cccc(Cl)c1)c1nccn2nc(C(F)(F)F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15ClF3N5.C2HF3O2/c17-12-3-1-2-11(8-12)10-24(6-4-21)15-13-9-14(16(18,19)20)23-25(13)7-5-22-15;3-2(4,5)1(6)7/h1-3,5,7-9H,4,6,10,21H2;(H,6,7)
InChIKeyOKRHZLLGTVRBDO-UHFFFAOYSA-N
MW483.80 g/mol
LogP4.00
Rot. Bonds5

About N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid

N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 167789901) has the molecular formula C18H16ClF6N5O2 and a molecular weight of 483.80 g/mol. Its IUPAC name is N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID167789901
Molecular FormulaC18H16ClF6N5O2
Molecular Weight483.80 g/mol
Exact Mass483.09
IUPAC NameN'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESNCCN(Cc1cccc(Cl)c1)c1nccn2nc(C(F)(F)F)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H15ClF3N5.C2HF3O2/c17-12-3-1-2-11(8-12)10-24(6-4-21)15-13-9-14(16(18,19)20)23-25(13)7-5-22-15;3-2(4,5)1(6)7/h1-3,5,7-9H,4,6,10,21H2;(H,6,7)
InChIKeyOKRHZLLGTVRBDO-UHFFFAOYSA-N
XLogP4.00
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.80
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 167789901) is N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is NCCN(Cc1cccc(Cl)c1)c1nccn2nc(C(F)(F)F)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is OKRHZLLGTVRBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5.C2HF3O2/c17-12-3-1-2-11(8-12)10-24(6-4-21)15-13-9-14(16(18,19)20)23-25(13)7-5-22-15;3-2(4,5)1(6)7/h1-3,5,7-9H,4,6,10,21H2;(H,6,7).
What are the key properties of N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid?
N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 483.80 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chlorophenyl)methyl]-N'-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrazin-4-yl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167789901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).