[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate

C18H16F6N4O2 — CID 90460408

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
SMILESCC(N)c1cc2n(n1)CCN=C2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N4O2/c1-9(25)13-7-14-15(26-2-3-28(14)27-13)16(29)30-8-10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7,9H,2-3,8,25H2,1H3
InChIKeyWXMKUFPDIHCCAY-UHFFFAOYSA-N
MW434.34 g/mol
LogP3.49
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate (PubChem CID 90460408) has the molecular formula C18H16F6N4O2 and a molecular weight of 434.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
PubChem CID90460408
Molecular FormulaC18H16F6N4O2
Molecular Weight434.34 g/mol
Exact Mass434.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate
SMILESCC(N)c1cc2n(n1)CCN=C2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H16F6N4O2/c1-9(25)13-7-14-15(26-2-3-28(14)27-13)16(29)30-8-10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7,9H,2-3,8,25H2,1H3
InChIKeyWXMKUFPDIHCCAY-UHFFFAOYSA-N
XLogP3.49
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate (CID 90460408) is [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate is CC(N)c1cc2n(n1)CCN=C2C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
The InChIKey is WXMKUFPDIHCCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6N4O2/c1-9(25)13-7-14-15(26-2-3-28(14)27-13)16(29)30-8-10-4-11(17(19,20)21)6-12(5-10)18(22,23)24/h4-7,9H,2-3,8,25H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate?
[3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate has a molecular weight of 434.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl 2-(1-aminoethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-4-carboxylate is sourced from PubChem (CID 90460408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).